.. include:: autodoc_abbr_options_c.rst .. _`apdx:options_c_alpha`: Keywords by Alpha ================= .. glossary:: :sorted: BENCH (GLOBALS) :ref:`apdx:GLOBALS` |w---w| Some codes (DFT) can dump benchmarking data to separate output files * **Type**: integer * **Default**: 0 DOCC (GLOBALS) :ref:`apdx:GLOBALS` |w---w| An array containing the number of doubly-occupied orbitals per irrep (in Cotton order) * **Type**: array * **Default**: No Default FREEZE_CORE (GLOBALS) :ref:`apdx:GLOBALS` |w---w| Specifies how many core orbitals to freeze in correlated computations. ``TRUE`` will default to freezing the standard default number of core orbitals. For PSI, the standard number of core orbitals is the number of orbitals in the nearest previous noble gas atom. More precise control over the number of frozen orbitals can be attained by using the keywords |globals__num_frozen_docc| (gives the total number of orbitals to freeze, program picks the lowest-energy orbitals) or |globals__frozen_docc| (gives the number of orbitals to freeze per irreducible representation) * **Type**: string * **Possible Values**: FALSE, TRUE * **Default**: FALSE FROZEN_DOCC (GLOBALS) :ref:`apdx:GLOBALS` |w---w| An array containing the number of frozen doubly-occupied orbitals per irrep (these are not excited in a correlated wavefunction, nor can they be optimized in MCSCF. This trumps |globals__num_frozen_docc| and |globals__freeze_core|. * **Type**: array * **Default**: No Default FROZEN_UOCC (GLOBALS) :ref:`apdx:GLOBALS` |w---w| An array containing the number of frozen unoccupied orbitals per irrep (these are not populated in a correlated wavefunction, nor can they be optimized in MCSCF. This trumps |globals__num_frozen_uocc|. * **Type**: array * **Default**: No Default NUM_FROZEN_DOCC (GLOBALS) :ref:`apdx:GLOBALS` |w---w| The number of core orbitals to freeze in later correlated computations. This trumps |globals__freeze_core|. * **Type**: integer * **Default**: 0 NUM_FROZEN_UOCC (GLOBALS) :ref:`apdx:GLOBALS` |w---w| The number of virtual orbitals to freeze in later correlated computations. * **Type**: integer * **Default**: 0 PRINT (GLOBALS) :ref:`apdx:GLOBALS` |w---w| The amount of information to print to the output file. 1 prints basic information, and higher levels print more information. A value of 5 will print very large amounts of debugging information. * **Type**: integer * **Default**: 1 PROPERTIES (GLOBALS) :ref:`apdx:GLOBALS` |w---w| List of properties to compute * **Type**: array * **Default**: No Default PROPERTIES_ORIGIN (GLOBALS) :ref:`apdx:GLOBALS` |w---w| Either a set of 3 coordinates, or a string (see manual) describing the origin about which one-electron properties are computed * **Type**: array * **Default**: No Default PUREAM (GLOBALS) :ref:`apdx:GLOBALS` |w---w| Do use pure angular momentum basis functions? If not explicitly set, the default comes from the basis set. * **Type**: :ref:`boolean ` * **Default**: true SOCC (GLOBALS) :ref:`apdx:GLOBALS` |w---w| An array containing the number of singly-occupied orbitals per irrep (in Cotton order). The value of |globals__docc| should also be set. * **Type**: array * **Default**: No Default UNITS (GLOBALS) :ref:`apdx:GLOBALS` |w---w| Units used in geometry specification * **Type**: string * **Possible Values**: BOHR, AU, A.U., ANGSTROMS, ANG, ANGSTROM * **Default**: ANGSTROMS WRITER_FILE_LABEL (GLOBALS) :ref:`apdx:GLOBALS` |w---w| Base filename for text files written by PSI, such as the MOLDEN output file, the Hessian file, the internal coordinate file, etc. Use the add_str_i function to make this string case sensitive. * **Type**: string * **Default**: No Default CACHELEVEL (ADC) :ref:`apdx:ADC` |w---w| How to cache quantities within the DPD library * **Type**: integer * **Default**: 2 MEMORY (ADC) :ref:`apdx:ADC` |w---w| The amount of memory available (in Mb) * **Type**: integer * **Default**: 1000 NEWTON_CONVERGENCE (ADC) :ref:`apdx:ADC` |w---w| The convergence criterion for pole searching step. * **Type**: :ref:`conv double ` * **Default**: 1e-7 NORM_TOLERANCE (ADC) :ref:`apdx:ADC` |w---w| The cutoff norm of residual vector in SEM step. * **Type**: :ref:`conv double ` * **Default**: 1e-6 NUM_AMPS_PRINT (ADC) :ref:`apdx:ADC` |w---w| Number of components of transition amplitudes printed * **Type**: integer * **Default**: 5 POLE_MAXITER (ADC) :ref:`apdx:ADC` |w---w| Maximum iteration number in pole searching * **Type**: integer * **Default**: 20 PR (ADC) :ref:`apdx:ADC` |w---w| Do use the partial renormalization scheme for the ground state wavefunction? * **Type**: :ref:`boolean ` * **Default**: false REFERENCE (ADC) :ref:`apdx:ADC` |w---w| Reference wavefunction type * **Type**: string * **Possible Values**: RHF * **Default**: RHF ROOTS_PER_IRREP (ADC) :ref:`apdx:ADC` |w---w| The poles per irrep vector * **Type**: array * **Default**: No Default SEM_MAXITER (ADC) :ref:`apdx:ADC` |w---w| Maximum iteration number in simultaneous expansion method * **Type**: integer * **Default**: 30 AO_BASIS (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| The algorithm to use for the :math:`\left` terms * **Type**: string * **Possible Values**: NONE, DISK, DIRECT * **Default**: NONE CACHELEVEL (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| The amount of cacheing of data to perform * **Type**: integer * **Default**: 2 GAUGE (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| The type of gauge to use for properties * **Type**: string * **Default**: LENGTH INTS_TOLERANCE (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| Minimum absolute value below which integrals are neglected. * **Type**: :ref:`conv double ` * **Default**: 1e-14 ONEPDM (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| Do compute one-particle density matrix? * **Type**: :ref:`boolean ` * **Default**: false ONEPDM_GRID_CUTOFF (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| Cutoff (e/A^3) for printing one-particle density matrix values on a grid * **Type**: double * **Default**: 1.0e-30 ONEPDM_GRID_DUMP (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| Write one-particle density matrix on a grid to file opdm.dx * **Type**: :ref:`boolean ` * **Default**: false ONEPDM_GRID_STEPSIZE (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| Stepsize (Angstrom) for one-particle density matrix values on a grid * **Type**: double * **Default**: 0.1 OPDM_RELAX (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| Do relax the one-particle density matrix? * **Type**: :ref:`boolean ` * **Default**: false PROP_ALL (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| Compute non-relaxed properties for all excited states. * **Type**: :ref:`boolean ` * **Default**: true PROP_ROOT (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| Root number (within its irrep) for computing properties * **Type**: integer * **Default**: 1 PROP_SYM (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| The symmetry of states * **Type**: integer * **Default**: 1 REFERENCE (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| Reference wavefunction type * **Type**: string * **Default**: RHF ROOTS_PER_IRREP (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| The number of electronic states to computed, per irreducible representation * **Type**: array * **Default**: No Default XI (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| Do compute Xi? * **Type**: :ref:`boolean ` * **Default**: false ZETA (CCDENSITY) :ref:`apdx:CCDENSITY` |w---w| Do use zeta? * **Type**: :ref:`boolean ` * **Default**: false ABCD (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Type of ABCD algorithm will be used * **Type**: string * **Possible Values**: NEW, OLD * **Default**: NEW ANALYZE (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Do analyze T2 amplitudes * **Type**: :ref:`boolean ` * **Default**: false BRUECKNER_ORBS_R_CONVERGENCE (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Convergence criterion for Breuckner orbitals. The convergence is determined based on the largest :math:`T_1` amplitude. Default adjusts depending on |ccenergy__e_convergence|. * **Type**: :ref:`conv double ` * **Default**: 1e-5 CACHELEVEL (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Cacheing level for libdpd governing the storage of amplitudes, integrals, and intermediates in the CC procedure. A value of 0 retains no quantities in cache, while a level of 6 attempts to store all quantities in cache. For particularly large calculations, a value of 0 may help with certain types of memory problems. The default is 2, which means that all four-index quantites with up to two virtual-orbital indices (e.g., :math:`\langle ij | ab \rangle>` integrals) may be held in the cache. * **Type**: integer * **Default**: 2 CACHETYPE (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Selects the priority type for maintaining the automatic memory cache used by the libdpd codes. A value of ``LOW`` selects a "low priority" scheme in which the deletion of items from the cache is based on pre-programmed priorities. A value of LRU selects a "least recently used" scheme in which the oldest item in the cache will be the first one deleted. * **Type**: string * **Possible Values**: LOW, LRU * **Default**: LOW CC_NUM_THREADS (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Number of threads * **Type**: integer * **Default**: 1 CC_OS_SCALE (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Coupled-cluster opposite-spin scaling value * **Type**: double * **Default**: 1.27 CC_SS_SCALE (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Coupled-cluster same-spin scaling value * **Type**: double * **Default**: 1.13 DIIS (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Do use DIIS extrapolation to accelerate convergence? * **Type**: :ref:`boolean ` * **Default**: true E_CONVERGENCE (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Convergence criterion for energy. See Table :ref:`Post-SCF Convergence ` for default convergence criteria for different calculation types. * **Type**: :ref:`conv double ` * **Default**: 1e-8 LOCAL (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Do simulate the effects of local correlation techniques? * **Type**: :ref:`boolean ` * **Default**: false LOCAL_CPHF_CUTOFF (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Cutoff value for local-coupled-perturbed-Hartree-Fock * **Type**: double * **Default**: 0.10 LOCAL_CUTOFF (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Value (always between one and zero) for the Broughton-Pulay completeness check used to contruct orbital domains for local-CC calculations. See J. Broughton and P. Pulay, J. Comp. Chem. 14, 736-740 (1993) and C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286-6297 (1996). * **Type**: double * **Default**: 0.02 LOCAL_METHOD (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Type of local-CCSD scheme to be simulated. ``WERNER`` selects the method developed by H.-J. Werner and co-workers, and ``AOBASIS`` selects the method developed by G.E. Scuseria and co-workers (currently inoperative). * **Type**: string * **Possible Values**: WERNER, AOBASIS * **Default**: WERNER LOCAL_PAIRDEF (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Definition of local pair domains, default is BP, Boughton-Pulay. * **Type**: string * **Possible Values**: BP, RESPONSE * **Default**: BP LOCAL_WEAKP (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Desired treatment of "weak pairs" in the local-CCSD method. A value of ``NEGLECT`` ignores weak pairs entirely. A value of ``NONE`` treats weak pairs in the same manner as strong pairs. A value of MP2 uses second-order perturbation theory to correct the local-CCSD energy computed with weak pairs ignored. * **Type**: string * **Possible Values**: NONE, NEGLECT, MP2 * **Default**: NONE MAXITER (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Maximum number of iterations to solve the CC equations * **Type**: integer * **Default**: 50 MP2_AMPS_PRINT (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Do print the MP2 amplitudes which are the starting guesses for RHF and UHF reference functions? * **Type**: :ref:`boolean ` * **Default**: false MP2_OS_SCALE (CCENERGY) :ref:`apdx:CCENERGY` |w---w| MP2 opposite-spin scaling value * **Type**: double * **Default**: 1.20 MP2_SS_SCALE (CCENERGY) :ref:`apdx:CCENERGY` |w---w| MP2 same-spin scaling value * **Type**: double * **Default**: 1.0/3.0 NEW_TRIPLES (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Do use new triples? * **Type**: :ref:`boolean ` * **Default**: true NUM_AMPS_PRINT (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Number of important :math:`t_1` and :math:`t_2` amplitudes to print * **Type**: integer * **Default**: 10 PAIR_ENERGIES_PRINT (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Do print MP2 and CCSD pair energies for RHF references? * **Type**: :ref:`boolean ` * **Default**: false PROPERTY (CCENERGY) :ref:`apdx:CCENERGY` |w---w| The response property desired. Acceptable values are ``POLARIZABILITY`` (default) for dipole-polarizabilities, ``ROTATION`` for specific rotations, ``ROA`` for Raman Optical Activity, and ``ALL`` for all of the above. * **Type**: string * **Possible Values**: POLARIZABILITY, ROTATION, MAGNETIZABILITY, ROA, ALL * **Default**: POLARIZABILITY REFERENCE (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Reference wavefunction type * **Type**: string * **Possible Values**: RHF, ROHF, UHF * **Default**: RHF RESTART (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Do restart the coupled-cluster iterations from old :math:`t_1` and :math:`t_2` amplitudes? For geometry optimizations, Brueckner calculations, etc. the iterative solution of the CC amplitude equations may benefit considerably by reusing old vectors as initial guesses. Assuming that the MO phases remain the same between updates, the CC codes will, by default, re-use old vectors, unless the user sets RESTART = false. * **Type**: :ref:`boolean ` * **Default**: true R_CONVERGENCE (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Convergence criterion for wavefunction (change) in CC amplitude equations. * **Type**: :ref:`conv double ` * **Default**: 1e-7 SCSN_MP2 (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Do SCS-MP2 with parameters optimized for nucleic acids? * **Type**: :ref:`boolean ` * **Default**: false SCS_CCSD (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Do spin-component-scaled CCSD * **Type**: :ref:`boolean ` * **Default**: false SCS_MP2 (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Do spin-component-scaled MP2 (SCS-MP2)? * **Type**: :ref:`boolean ` * **Default**: false SEMICANONICAL (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Convert ROHF MOs to semicanonical MOs * **Type**: :ref:`boolean ` * **Default**: true SPINADAPT_ENERGIES (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Do print spin-adapted pair energies? * **Type**: :ref:`boolean ` * **Default**: false T2_COUPLED (CCENERGY) :ref:`apdx:CCENERGY` |w---w| * **Type**: :ref:`boolean ` * **Default**: false T3_WS_INCORE (CCENERGY) :ref:`apdx:CCENERGY` |w---w| Do build W intermediates required for cc3 in core memory? * **Type**: :ref:`boolean ` * **Default**: false ABCD (CCEOM) :ref:`apdx:CCEOM` |w---w| Type of ABCD algorithm will be used * **Type**: string * **Possible Values**: NEW, OLD * **Default**: NEW CACHELEVEL (CCEOM) :ref:`apdx:CCEOM` |w---w| Cacheing level for libdpd governing the storage of amplitudes, integrals, and intermediates in the CC procedure. A value of 0 retains no quantities in cache, while a level of 6 attempts to store all quantities in cache. For particularly large calculations, a value of 0 may help with certain types of memory problems. The default is 2, which means that all four-index quantites with up to two virtual-orbital indices (e.g., :math:`\langle ij | ab \rangle>` integrals) may be held in the cache. * **Type**: integer * **Default**: 2 CACHETYPE (CCEOM) :ref:`apdx:CCEOM` |w---w| The criterion used to retain/release cached data * **Type**: string * **Possible Values**: LOW, LRU * **Default**: LRU CC3_FOLLOW_ROOT (CCEOM) :ref:`apdx:CCEOM` |w---w| Do turn on root following for CC3 * **Type**: :ref:`boolean ` * **Default**: false CC_NUM_THREADS (CCEOM) :ref:`apdx:CCEOM` |w---w| Number of threads * **Type**: integer * **Default**: 1 COLLAPSE_WITH_LAST (CCEOM) :ref:`apdx:CCEOM` |w---w| Do collapse with last vector? * **Type**: :ref:`boolean ` * **Default**: true COMPLEX_TOLERANCE (CCEOM) :ref:`apdx:CCEOM` |w---w| Complex tolerance applied in CCEOM computations * **Type**: :ref:`conv double ` * **Default**: 1e-12 EOM_GUESS (CCEOM) :ref:`apdx:CCEOM` |w---w| Specifies a set of single-excitation guess vectors for the EOM-CC procedure. If EOM_GUESS = ``SINGLES``, the guess will be taken from the singles-singles block of the similarity-transformed Hamiltonian, Hbar. If EOM_GUESS = ``DISK``, guess vectors from a previous computation will be read from disk. If EOM_GUESS = ``INPUT``, guess vectors will be specified in user input. The latter method is not currently available. * **Type**: string * **Possible Values**: SINGLES, DISK, INPUT * **Default**: SINGLES EOM_REFERENCE (CCEOM) :ref:`apdx:CCEOM` |w---w| Reference wavefunction type for EOM computations * **Type**: string * **Possible Values**: RHF, ROHF, UHF * **Default**: RHF E_CONVERGENCE (CCEOM) :ref:`apdx:CCEOM` |w---w| Convergence criterion for excitation energy (change) in the Davidson algorithm for CC-EOM. See Table :ref:`Post-SCF Convergence ` for default convergence criteria for different calculation types. * **Type**: :ref:`conv double ` * **Default**: 1e-8 FULL_MATRIX (CCEOM) :ref:`apdx:CCEOM` |w---w| Do use full effective Hamiltonian matrix? * **Type**: :ref:`boolean ` * **Default**: false LOCAL (CCEOM) :ref:`apdx:CCEOM` |w---w| Do simulate the effects of local correlation techniques? * **Type**: :ref:`boolean ` * **Default**: false LOCAL_CUTOFF (CCEOM) :ref:`apdx:CCEOM` |w---w| Value (always between one and zero) for the Broughton-Pulay completeness check used to contruct orbital domains for local-CC calculations. See J. Broughton and P. Pulay, J. Comp. Chem. 14, 736-740 (1993) and C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286-6297 (1996). * **Type**: double * **Default**: 0.02 LOCAL_DO_SINGLES (CCEOM) :ref:`apdx:CCEOM` |w---w| * **Type**: :ref:`boolean ` * **Default**: true LOCAL_FILTER_SINGLES (CCEOM) :ref:`apdx:CCEOM` |w---w| Do apply local filtering to singles amplitudes? * **Type**: :ref:`boolean ` * **Default**: true LOCAL_GHOST (CCEOM) :ref:`apdx:CCEOM` |w---w| Permit ghost atoms to hold projected atomic orbitals to include in the virtual space in local-EOM-CCSD calculations * **Type**: integer * **Default**: -1 LOCAL_METHOD (CCEOM) :ref:`apdx:CCEOM` |w---w| Type of local-CCSD scheme to be simulated. ``WERNER`` selects the method developed by H.-J. Werner and co-workers, and ``AOBASIS`` selects the method developed by G.E. Scuseria and co-workers (currently inoperative). * **Type**: string * **Possible Values**: WERNER, AOBASIS * **Default**: WERNER LOCAL_PRECONDITIONER (CCEOM) :ref:`apdx:CCEOM` |w---w| Preconditioner will be used in local CC computations * **Type**: string * **Possible Values**: HBAR, FOCK * **Default**: HBAR LOCAL_WEAKP (CCEOM) :ref:`apdx:CCEOM` |w---w| Desired treatment of "weak pairs" in the local-CCSD method. A value of ``NEGLECT`` ignores weak pairs entirely. A value of ``NONE`` treats weak pairs in the same manner as strong pairs. A value of MP2 uses second-order perturbation theory to correct the local-CCSD energy computed with weak pairs ignored. * **Type**: string * **Possible Values**: NONE, MP2, NEGLECT * **Default**: NONE MAXITER (CCEOM) :ref:`apdx:CCEOM` |w---w| Maximum number of iterations * **Type**: integer * **Default**: 80 NEW_TRIPLES (CCEOM) :ref:`apdx:CCEOM` |w---w| Do use new triples? * **Type**: :ref:`boolean ` * **Default**: true NUM_AMPS_PRINT (CCEOM) :ref:`apdx:CCEOM` |w---w| Number of important CC amplitudes to print * **Type**: integer * **Default**: 5 PROP_ROOT (CCEOM) :ref:`apdx:CCEOM` |w---w| Root number (within its irrep) for computing properties. Defaults to highest root requested. * **Type**: integer * **Default**: 0 PROP_SYM (CCEOM) :ref:`apdx:CCEOM` |w---w| Symmetry of the state to compute properties. Defaults to last irrep for which states are requested. * **Type**: integer * **Default**: 1 REFERENCE (CCEOM) :ref:`apdx:CCEOM` |w---w| Reference wavefunction type * **Type**: string * **Possible Values**: RHF, ROHF, UHF * **Default**: RHF RESTART_EOM_CC3 (CCEOM) :ref:`apdx:CCEOM` |w---w| Do restart from on-disk? * **Type**: :ref:`boolean ` * **Default**: false RHF_TRIPLETS (CCEOM) :ref:`apdx:CCEOM` |w---w| Do form a triplet state from RHF reference? * **Type**: :ref:`boolean ` * **Default**: false ROOTS_PER_IRREP (CCEOM) :ref:`apdx:CCEOM` |w---w| Number of excited states per irreducible representation for EOM-CC and CC-LR calculations. Irreps denote the final state symmetry, not the symmetry of the transition. * **Type**: array * **Default**: No Default R_CONVERGENCE (CCEOM) :ref:`apdx:CCEOM` |w---w| Convergence criterion for norm of the residual vector in the Davidson algorithm for CC-EOM. * **Type**: :ref:`conv double ` * **Default**: 1e-6 SCHMIDT_ADD_RESIDUAL_TOLERANCE (CCEOM) :ref:`apdx:CCEOM` |w---w| Minimum absolute value above which a guess vector to a root is added to the Davidson algorithm in the EOM-CC iterative procedure. * **Type**: :ref:`conv double ` * **Default**: 1e-3 SEMICANONICAL (CCEOM) :ref:`apdx:CCEOM` |w---w| Convert ROHF MOs to semicanonical MOs * **Type**: :ref:`boolean ` * **Default**: true SINGLES_PRINT (CCEOM) :ref:`apdx:CCEOM` |w---w| Do print information on the iterative solution to the single-excitation EOM-CC problem used as a guess to full EOM-CC? * **Type**: :ref:`boolean ` * **Default**: false SS_E_CONVERGENCE (CCEOM) :ref:`apdx:CCEOM` |w---w| Convergence criterion for excitation energy (change) in the Davidson algorithm for the CIS guess to CC-EOM. * **Type**: :ref:`conv double ` * **Default**: 1e-6 SS_R_CONVERGENCE (CCEOM) :ref:`apdx:CCEOM` |w---w| Convergence criterion for norm of the residual vector in the Davidson algorithm for the CIS guess to CC-EOM. * **Type**: :ref:`conv double ` * **Default**: 1e-6 SS_SKIP_DIAG (CCEOM) :ref:`apdx:CCEOM` |w---w| Do skip diagonalization of Hbar SS block? * **Type**: :ref:`boolean ` * **Default**: false SS_VECS_PER_ROOT (CCEOM) :ref:`apdx:CCEOM` |w---w| SS vectors stored per root * **Type**: integer * **Default**: 5 T3_WS_INCORE (CCEOM) :ref:`apdx:CCEOM` |w---w| Do build W intermediates required for eom_cc3 in core memory? * **Type**: :ref:`boolean ` * **Default**: false VECS_CC3 (CCEOM) :ref:`apdx:CCEOM` |w---w| Vectors stored in CC3 computations * **Type**: integer * **Default**: 10 VECS_PER_ROOT (CCEOM) :ref:`apdx:CCEOM` |w---w| Vectors stored per root * **Type**: integer * **Default**: 12 CACHELEVEL (CCHBAR) :ref:`apdx:CCHBAR` |w---w| Cacheing level for libdpd governing the storage of amplitudes, integrals, and intermediates in the CC procedure. A value of 0 retains no quantities in cache, while a level of 6 attempts to store all quantities in cache. For particularly large calculations, a value of 0 may help with certain types of memory problems. The default is 2, which means that all four-index quantites with up to two virtual-orbital indices (e.g., :math:`\langle ij | ab \rangle>` integrals) may be held in the cache. * **Type**: integer * **Default**: 2 EOM_REFERENCE (CCHBAR) :ref:`apdx:CCHBAR` |w---w| Reference wavefunction type for EOM computations * **Type**: string * **Default**: RHF T_AMPS (CCHBAR) :ref:`apdx:CCHBAR` |w---w| Do compute the Tamplitude equation matrix elements? * **Type**: :ref:`boolean ` * **Default**: false WABEI_LOWDISK (CCHBAR) :ref:`apdx:CCHBAR` |w---w| Do use the minimal-disk algorithm for Wabei? It's VERY slow! * **Type**: :ref:`boolean ` * **Default**: false ABCD (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Type of ABCD algorithm will be used * **Type**: string * **Default**: NEW AO_BASIS (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| The algorithm to use for the :math:`\left` terms * **Type**: string * **Possible Values**: NONE, DISK, DIRECT * **Default**: NONE CACHELEVEL (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Cacheing level for libdpd governing the storage of amplitudes, integrals, and intermediates in the CC procedure. A value of 0 retains no quantities in cache, while a level of 6 attempts to store all quantities in cache. For particularly large calculations, a value of 0 may help with certain types of memory problems. The default is 2, which means that all four-index quantites with up to two virtual-orbital indices (e.g., :math:`\langle ij | ab \rangle>` integrals) may be held in the cache. * **Type**: integer * **Default**: 2 DIIS (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Do use DIIS extrapolation to accelerate convergence? * **Type**: :ref:`boolean ` * **Default**: true LOCAL (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Do simulate the effects of local correlation techniques? * **Type**: :ref:`boolean ` * **Default**: false LOCAL_CPHF_CUTOFF (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Cutoff value for local-coupled-perturbed-Hartree-Fock * **Type**: double * **Default**: 0.10 LOCAL_CUTOFF (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Value (always between one and zero) for the Broughton-Pulay completeness check used to contruct orbital domains for local-CC calculations. See J. Broughton and P. Pulay, J. Comp. Chem. 14, 736-740 (1993) and C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286-6297 (1996). * **Type**: double * **Default**: 0.02 LOCAL_FILTER_SINGLES (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Do apply local filtering to single de-excitation (\ :math:`\lambda 1` amplitudes? * **Type**: :ref:`boolean ` * **Default**: true LOCAL_METHOD (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Type of local-CCSD scheme to be simulated. ``WERNER`` (unique avaliable option) selects the method developed by H.-J. Werner and co-workers. * **Type**: string * **Default**: WERNER LOCAL_PAIRDEF (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Definition of local pair domains * **Type**: string * **Default**: No Default LOCAL_WEAKP (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Desired treatment of "weak pairs" in the local-CCSD method. The value of ``NONE`` (unique avaliable option) treats weak pairs in the same manner as strong pairs. * **Type**: string * **Default**: NONE MAXITER (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Maximum number of iterations * **Type**: integer * **Default**: 50 NUM_AMPS_PRINT (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Number of important CC amplitudes per excitation level to print. CC analog to |detci__num_dets_print|. * **Type**: integer * **Default**: 10 PROP_ALL (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Compute unrelaxed properties for all excited states. * **Type**: :ref:`boolean ` * **Default**: true PROP_ROOT (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Root number (within its irrep) for computing properties * **Type**: integer * **Default**: 1 PROP_SYM (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| The symmetry of states * **Type**: integer * **Default**: 1 RESTART (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Do restart the coupled-cluster iterations from old :math:`\lambda_1` and :math:`\lambda_2` amplitudes? * **Type**: :ref:`boolean ` * **Default**: false ROOTS_PER_IRREP (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| The number of electronic states to computed, per irreducible representation * **Type**: array * **Default**: No Default R_CONVERGENCE (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Convergence criterion for wavefunction (change) in CC lambda-amplitude equations. * **Type**: :ref:`conv double ` * **Default**: 1e-7 SEKINO (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Do Sekino-Bartlett size-extensive model-III? * **Type**: :ref:`boolean ` * **Default**: false ZETA (CCLAMBDA) :ref:`apdx:CCLAMBDA` |w---w| Do use zeta? * **Type**: :ref:`boolean ` * **Default**: false ABCD (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Type of ABCD algorithm will be used * **Type**: string * **Default**: NEW ANALYZE (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Do analyze X2 amplitudes * **Type**: :ref:`boolean ` * **Default**: false CACHELEVEL (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Cacheing level for libdpd * **Type**: integer * **Default**: 2 DIIS (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Do use DIIS extrapolation to accelerate convergence? * **Type**: :ref:`boolean ` * **Default**: true GAUGE (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Specifies the choice of representation of the electric dipole operator. Acceptable values are ``LENGTH`` for the usual length-gauge representation, ``VELOCITY`` for the modified velocity-gauge representation in which the static-limit optical rotation tensor is subtracted from the frequency- dependent tensor, or ``BOTH``. Note that, for optical rotation calculations, only the choices of ``VELOCITY`` or ``BOTH`` will yield origin-independent results. * **Type**: string * **Possible Values**: LENGTH, VELOCITY, BOTH * **Default**: LENGTH LINEAR (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Do Bartlett size-extensive linear model? * **Type**: :ref:`boolean ` * **Default**: false LOCAL (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Do simulate local correlation? * **Type**: :ref:`boolean ` * **Default**: false LOCAL_CPHF_CUTOFF (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Cutoff value for local-coupled-perturbed-Hartree-Fock * **Type**: double * **Default**: 0.10 LOCAL_CUTOFF (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Value (always between one and zero) for the Broughton-Pulay completeness check used to contruct orbital domains for local-CC calculations. See J. Broughton and P. Pulay, J. Comp. Chem. 14, 736-740 (1993) and C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286-6297 (1996). * **Type**: double * **Default**: 0.01 LOCAL_FILTER_SINGLES (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Do apply local filtering to single excitation amplitudes? * **Type**: :ref:`boolean ` * **Default**: false LOCAL_METHOD (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Type of local-CCSD scheme to be simulated. ``WERNER`` (unique avaliable option) selects the method developed by H.-J. Werner and co-workers. * **Type**: string * **Default**: WERNER LOCAL_PAIRDEF (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Definition of local pair domains * **Type**: string * **Default**: NONE LOCAL_WEAKP (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Desired treatment of "weak pairs" in the local-CCSD method. The value of ``NONE`` (unique avaliable option) treats weak pairs in the same manner as strong pairs. * **Type**: string * **Default**: NONE MAXITER (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Maximum number of iterations to converge perturbed amplitude equations * **Type**: integer * **Default**: 50 NUM_AMPS_PRINT (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Number of important CC amplitudes per excitation level to print. CC analog to |detci__num_dets_print|. * **Type**: integer * **Default**: 5 OMEGA (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Array that specifies the desired frequencies of the incident radiation field in CCLR calculations. If only one element is given, the units will be assumed to be atomic units. If more than one element is given, then the units must be specified as the final element of the array. Acceptable units are ``HZ``, ``NM``, ``EV``, and ``AU``. * **Type**: array * **Default**: No Default PROPERTY (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| The response property desired. Acceptable values are ``POLARIZABILITY`` (default) for dipole-polarizabilities, ``ROTATION`` for specific rotations, ``ROA`` for Raman Optical Activity, and ``ALL`` for all of the above. * **Type**: string * **Possible Values**: POLARIZABILITY, ROTATION, ROA, ALL * **Default**: POLARIZABILITY REFERENCE (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Reference wavefunction type * **Type**: string * **Default**: RHF RESTART (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Do restart from on-disk amplitudes? * **Type**: :ref:`boolean ` * **Default**: true R_CONVERGENCE (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Convergence criterion for wavefunction (change) in perturbed CC equations. * **Type**: :ref:`conv double ` * **Default**: 1e-7 SEKINO (CCRESPONSE) :ref:`apdx:CCRESPONSE` |w---w| Do Sekino-Bartlett size-extensive model-III? * **Type**: :ref:`boolean ` * **Default**: false AO_BASIS (CCSORT) :ref:`apdx:CCSORT` |w---w| The algorithm to use for the :math:`\left` terms * **Type**: string * **Possible Values**: NONE, DISK, DIRECT * **Default**: NONE CACHELEVEL (CCSORT) :ref:`apdx:CCSORT` |w---w| Cacheing level for libdpd governing the storage of amplitudes, integrals, and intermediates in the CC procedure. A value of 0 retains no quantities in cache, while a level of 6 attempts to store all quantities in cache. For particularly large calculations, a value of 0 may help with certain types of memory problems. The default is 2, which means that all four-index quantites with up to two virtual-orbital indices (e.g., :math:`\langle ij | ab \rangle>` integrals) may be held in the cache. * **Type**: integer * **Default**: 2 EOM_REFERENCE (CCSORT) :ref:`apdx:CCSORT` |w---w| Reference wavefunction type for EOM computations * **Type**: string * **Default**: RHF INTS_TOLERANCE (CCSORT) :ref:`apdx:CCSORT` |w---w| Minimum absolute value below which integrals are neglected. * **Type**: :ref:`conv double ` * **Default**: 1e-14 KEEP_OEIFILE (CCSORT) :ref:`apdx:CCSORT` |w---w| Do retain the input one-electron integrals? * **Type**: :ref:`boolean ` * **Default**: false KEEP_TEIFILE (CCSORT) :ref:`apdx:CCSORT` |w---w| Do retain the input two-electron integrals? * **Type**: :ref:`boolean ` * **Default**: false LOCAL (CCSORT) :ref:`apdx:CCSORT` |w---w| Do simulate the effects of local correlation techniques? * **Type**: :ref:`boolean ` * **Default**: false LOCAL_CORE_CUTOFF (CCSORT) :ref:`apdx:CCSORT` |w---w| Local core cutoff value * **Type**: double * **Default**: 0.05 LOCAL_CPHF_CUTOFF (CCSORT) :ref:`apdx:CCSORT` |w---w| Cutoff value for local-coupled-perturbed-Hartree-Fock * **Type**: double * **Default**: 0.10 LOCAL_CUTOFF (CCSORT) :ref:`apdx:CCSORT` |w---w| Value (always between one and zero) for the Broughton-Pulay completeness check used to contruct orbital domains for local-CC calculations. See J. Broughton and P. Pulay, J. Comp. Chem. 14, 736-740 (1993) and C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286-6297 (1996). * **Type**: double * **Default**: 0.02 LOCAL_DOMAIN_MAG (CCSORT) :ref:`apdx:CCSORT` |w---w| Do generate magnetic-field CPHF solutions for local-CC? * **Type**: :ref:`boolean ` * **Default**: false LOCAL_DOMAIN_POLAR (CCSORT) :ref:`apdx:CCSORT` |w---w| Do use augment domains with polarized orbitals? * **Type**: :ref:`boolean ` * **Default**: false LOCAL_DOMAIN_SEP (CCSORT) :ref:`apdx:CCSORT` |w---w| * **Type**: :ref:`boolean ` * **Default**: false LOCAL_FILTER_SINGLES (CCSORT) :ref:`apdx:CCSORT` |w---w| Do apply local filtering to single excitation amplitudes? * **Type**: :ref:`boolean ` * **Default**: false LOCAL_METHOD (CCSORT) :ref:`apdx:CCSORT` |w---w| Type of local-CCSD scheme to be simulated. ``WERNER`` (unique avaliable option) selects the method developed by H.-J. Werner and co-workers. * **Type**: string * **Default**: WERNER LOCAL_PAIRDEF (CCSORT) :ref:`apdx:CCSORT` |w---w| Definition of local pair domains, unique avaliable option is BP, Boughton-Pulay. * **Type**: string * **Default**: BP LOCAL_WEAKP (CCSORT) :ref:`apdx:CCSORT` |w---w| Desired treatment of "weak pairs" in the local-CCSD method. The value of ``NONE`` (unique avaliable option) treats weak pairs in the same manner as strong pairs. * **Type**: string * **Default**: NONE OMEGA (CCSORT) :ref:`apdx:CCSORT` |w---w| Energy of applied field [au] for dynamic properties * **Type**: array * **Default**: No Default PROPERTY (CCSORT) :ref:`apdx:CCSORT` |w---w| The response property desired. The unique acceptable values is ``POLARIZABILITY`` for dipole-polarizabilitie. * **Type**: string * **Default**: POLARIZABILITY REFERENCE (CCSORT) :ref:`apdx:CCSORT` |w---w| Reference wavefunction type * **Type**: string * **Default**: RHF SEMICANONICAL (CCSORT) :ref:`apdx:CCSORT` |w---w| Convert ROHF MOs to semicanonical MOs * **Type**: :ref:`boolean ` * **Default**: true CC_NUM_THREADS (CCTRIPLES) :ref:`apdx:CCTRIPLES` |w---w| Number of threads * **Type**: integer * **Default**: 1 REFERENCE (CCTRIPLES) :ref:`apdx:CCTRIPLES` |w---w| Reference wavefunction type * **Type**: string * **Default**: RHF SEMICANONICAL (CCTRIPLES) :ref:`apdx:CCTRIPLES` |w---w| Convert ROHF MOs to semicanonical MOs * **Type**: :ref:`boolean ` * **Default**: true DIAG_METHOD (CIS) :ref:`apdx:CIS` |w---w| Diagonalization method for the CI matrix * **Type**: string * **Possible Values**: DAVIDSON, FULL * **Default**: DAVIDSON DOMAINS (CIS) :ref:`apdx:CIS` |w---w| * **Type**: array * **Default**: No Default DOMAIN_PRINT (CIS) :ref:`apdx:CIS` |w---w| Do print the domains? * **Type**: :ref:`boolean ` * **Default**: false LOCAL (CIS) :ref:`apdx:CIS` |w---w| Do simulate the effects of local correlation techniques? * **Type**: :ref:`boolean ` * **Default**: false LOCAL_AMPS_PRINT_CUTOFF (CIS) :ref:`apdx:CIS` |w---w| Cutoff value for printing local amplitudes * **Type**: double * **Default**: 0.60 LOCAL_CUTOFF (CIS) :ref:`apdx:CIS` |w---w| Value (always between one and zero) for the Broughton-Pulay completeness check used to contruct orbital domains for local-CC calculations. See J. Broughton and P. Pulay, J. Comp. Chem. 14, 736-740 (1993) and C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286-6297 (1996). * **Type**: double * **Default**: 0.02 LOCAL_GHOST (CIS) :ref:`apdx:CIS` |w---w| * **Type**: integer * **Default**: -1 LOCAL_METHOD (CIS) :ref:`apdx:CIS` |w---w| Type of local-CIS scheme to be simulated. ``WERNER`` selects the method developed by H.-J. Werner and co-workers, and ``AOBASIS`` selects the method developed by G.E. Scuseria and co-workers. * **Type**: string * **Possible Values**: AOBASIS, WERNER * **Default**: WERNER LOCAL_WEAKP (CIS) :ref:`apdx:CIS` |w---w| Desired treatment of "weak pairs" in the local-CIS method. A value of ``NEGLECT`` ignores weak pairs entirely. A value of ``NONE`` treats weak pairs in the same manner as strong pairs. A value of MP2 uses second-order perturbation theory to correct the local-CIS energy computed with weak pairs ignored. * **Type**: string * **Possible Values**: MP2, NEGLECT, NONE * **Default**: MP2 MAXITER (CIS) :ref:`apdx:CIS` |w---w| Maximum number of iterations * **Type**: integer * **Default**: 500 REFERENCE (CIS) :ref:`apdx:CIS` |w---w| Reference wavefunction type * **Type**: string * **Possible Values**: RHF, ROHF, UHF * **Default**: RHF ROOTS_PER_IRREP (CIS) :ref:`apdx:CIS` |w---w| The number of electronic states to computed, per irreducible representation * **Type**: array * **Default**: No Default R_CONVERGENCE (CIS) :ref:`apdx:CIS` |w---w| Convergence criterion for CIS wavefunction. * **Type**: :ref:`conv double ` * **Default**: 1e-7 CAS_FILES_WRITE (CLAG) :ref:`apdx:CLAG` |w---w| Do write the OEI, TEI, OPDM, TPDM, and Lagrangian files in canonical form, Pitzer order? * **Type**: :ref:`boolean ` * **Default**: false FOLLOW_ROOT (CLAG) :ref:`apdx:CLAG` |w---w| Root to get OPDM * **Type**: integer * **Default**: 1 CIS_AD_STATES (CPHF) :ref:`apdx:CPHF` |w---w| Which states to save AD Matrices for? * Positive - Singlets * Negative - Triplets * * **Type**: array * **Default**: No Default CIS_AMPLITUDE_CUTOFF (CPHF) :ref:`apdx:CPHF` |w---w| Minimum singles amplitude to print in CIS analysis * **Type**: double * **Default**: 0.15 CIS_DOPDM_STATES (CPHF) :ref:`apdx:CPHF` |w---w| Which states to save AO difference OPDMs for? * Positive - Singlets * Negative - Triplets * * **Type**: array * **Default**: No Default CIS_MEM_SAFETY_FACTOR (CPHF) :ref:`apdx:CPHF` |w---w| Memory safety factor for allocating JK * **Type**: double * **Default**: 0.75 CIS_NO_STATES (CPHF) :ref:`apdx:CPHF` |w---w| Which states to save AO Natural Orbitals for? * Positive - Singlets * Negative - Triplets * * **Type**: array * **Default**: No Default CIS_OPDM_STATES (CPHF) :ref:`apdx:CPHF` |w---w| Which states to save AO OPDMs for? * Positive - Singlets * Negative - Triplets * * **Type**: array * **Default**: No Default CIS_TOPDM_STATES (CPHF) :ref:`apdx:CPHF` |w---w| Which states to save AO transition OPDMs for? * Positive - Singlets * Negative - Triplets * * **Type**: array * **Default**: No Default CPHF_MEM_SAFETY_FACTOR (CPHF) :ref:`apdx:CPHF` |w---w| Memory safety factor for allocating JK * **Type**: double * **Default**: 0.75 CPHF_TASKS (CPHF) :ref:`apdx:CPHF` |w---w| Which tasks to run CPHF For * Valid choices: * -Polarizability * * **Type**: array * **Default**: No Default DEBUG (CPHF) :ref:`apdx:CPHF` |w---w| The amount of debug information printed to the output file * **Type**: integer * **Default**: 0 DF_BASIS_SCF (CPHF) :ref:`apdx:CPHF` |w---w| Auxiliary basis for SCF * **Type**: string * **Possible Values**: :ref:`basis string ` * **Default**: No Default DO_SINGLETS (CPHF) :ref:`apdx:CPHF` |w---w| Do singlet states? Default true * **Type**: :ref:`boolean ` * **Default**: true DO_TRIPLETS (CPHF) :ref:`apdx:CPHF` |w---w| Do triplet states? Default true * **Type**: :ref:`boolean ` * **Default**: true EXPLICIT_HAMILTONIAN (CPHF) :ref:`apdx:CPHF` |w---w| Do explicit hamiltonian only? * **Type**: :ref:`boolean ` * **Default**: false FITTING_ALGORITHM (CPHF) :ref:`apdx:CPHF` |w---w| Fitting algorithm (0 for old, 1 for new) * **Type**: integer * **Default**: 0 FITTING_CONDITION (CPHF) :ref:`apdx:CPHF` |w---w| The maximum reciprocal condition allowed in the fitting metric * **Type**: double * **Default**: 1.0e-12 MODULE (CPHF) :ref:`apdx:CPHF` |w---w| What app to test? * **Type**: string * **Possible Values**: RCIS, RCPHF, RTDHF, RCPKS, RTDA, RTDDFT * **Default**: RCIS OMP_N_THREAD (CPHF) :ref:`apdx:CPHF` |w---w| The maximum number of integral threads (0 for omp_get_max_threads()) * **Type**: integer * **Default**: 0 PRINT (CPHF) :ref:`apdx:CPHF` |w---w| The amount of information printed to the output file * **Type**: integer * **Default**: 1 SCF_TYPE (CPHF) :ref:`apdx:CPHF` |w---w| SCF Type * **Type**: string * **Possible Values**: DIRECT, DF, PK, OUT\_OF\_CORE, PS * **Default**: DIRECT SCHWARZ_CUTOFF (CPHF) :ref:`apdx:CPHF` |w---w| The schwarz cutoff value * **Type**: double * **Default**: 1.0e-12 SOLVER_CONVERGENCE (CPHF) :ref:`apdx:CPHF` |w---w| Solver convergence threshold (max 2-norm). * **Type**: :ref:`conv double ` * **Default**: 1.0e-6 SOLVER_EXACT_DIAGONAL (CPHF) :ref:`apdx:CPHF` |w---w| Solver exact diagonal or eigenvalue difference? * **Type**: :ref:`boolean ` * **Default**: false SOLVER_MAXITER (CPHF) :ref:`apdx:CPHF` |w---w| Solver maximum iterations * **Type**: integer * **Default**: 100 SOLVER_MAX_SUBSPACE (CPHF) :ref:`apdx:CPHF` |w---w| DL Solver maximum number of subspace vectors * **Type**: integer * **Default**: 6 SOLVER_MIN_SUBSPACE (CPHF) :ref:`apdx:CPHF` |w---w| DL Solver number of subspace vectors to collapse to * **Type**: integer * **Default**: 2 SOLVER_NORM (CPHF) :ref:`apdx:CPHF` |w---w| DL Solver minimum corrector norm to add to subspace * **Type**: double * **Default**: 1.0e-6 SOLVER_N_GUESS (CPHF) :ref:`apdx:CPHF` |w---w| DL Solver number of guesses * **Type**: integer * **Default**: 1 SOLVER_N_ROOT (CPHF) :ref:`apdx:CPHF` |w---w| DL Solver number of roots * **Type**: integer * **Default**: 1 SOLVER_PRECONDITION (CPHF) :ref:`apdx:CPHF` |w---w| Solver precondition type * **Type**: string * **Possible Values**: SUBSPACE, JACOBI, NONE * **Default**: JACOBI SOLVER_PRECONDITION_MAXITER (CPHF) :ref:`apdx:CPHF` |w---w| Solver precondtion max steps * **Type**: integer * **Default**: 1 SOLVER_PRECONDITION_STEPS (CPHF) :ref:`apdx:CPHF` |w---w| Solver precondition step type * **Type**: string * **Possible Values**: CONSTANT, TRIANGULAR * **Default**: TRIANGULAR SOLVER_QUANTITY (CPHF) :ref:`apdx:CPHF` |w---w| Solver residue or eigenvector delta * **Type**: string * **Possible Values**: EIGENVECTOR, RESIDUAL * **Default**: RESIDUAL SOLVER_TYPE (CPHF) :ref:`apdx:CPHF` |w---w| Solver type (for interchangeable solvers) * **Type**: string * **Possible Values**: DL, RAYLEIGH * **Default**: DL TDHF_MEM_SAFETY_FACTOR (CPHF) :ref:`apdx:CPHF` |w---w| Memory safety factor for allocating JK * **Type**: double * **Default**: 0.75 ALGORITHM (DCFT) :ref:`apdx:DCFT` |w---w| The algorithm to use for the density cumulant and orbital updates in the DCFT energy computation. Two-step algorithm (default) is usually more efficient for small systems, but for large systems the simultaneous algorithm is recommended. In the cases where the convergence problems are encountered (especially for highly symmetric systems) QC algorithm can be used. * **Type**: string * **Possible Values**: TWOSTEP, SIMULTANEOUS, QC * **Default**: TWOSTEP AO_BASIS (DCFT) :ref:`apdx:DCFT` |w---w| Controls whether to avoid the AO->MO transformation of the two-electron integrals for the four-virtual case () by computing the corresponding terms in the AO basis. AO_BASIS = DISK algorithm reduces the memory requirements and can significantly reduce the cost of the energy computation if SIMULTANEOUS algorithm is used. For the TWOSTEP algorithm, however, AO_BASIS = DISK option is not recommended due to the extra I/O. * **Type**: string * **Possible Values**: NONE, DISK * **Default**: NONE DCFT_FUNCTIONAL (DCFT) :ref:`apdx:DCFT` |w---w| Chooses appropriate DCFT method * **Type**: string * **Possible Values**: DC-06, DC-12, CEPA0 * **Default**: DC-06 DIIS_START_CONVERGENCE (DCFT) :ref:`apdx:DCFT` |w---w| Value of RMS of the density cumulant residual and SCF error vector below which DIIS extrapolation starts. Same keyword controls the DIIS extrapolation for the solution of the response equations. * **Type**: :ref:`conv double ` * **Default**: 1e-3 LAMBDA_MAXITER (DCFT) :ref:`apdx:DCFT` |w---w| Maximum number of density cumulant update micro-iterations per macro-iteration (for ALOGRITHM = TWOSTEP). Same keyword controls the maximum number of density cumulant response micro-iterations per macro-iteration for the solution of the response equations (for RESPONSE_ALOGRITHM = TWOSTEP) * **Type**: integer * **Default**: 50 MAXITER (DCFT) :ref:`apdx:DCFT` |w---w| Maximum number of the macro-iterations for both the energy and the solution of the response equations * **Type**: integer * **Default**: 40 QC_COUPLING (DCFT) :ref:`apdx:DCFT` |w---w| Controls whether to include the coupling terms in the DCFT electronic Hessian (for ALOGRITHM = QC only) * **Type**: :ref:`boolean ` * **Default**: true REFERENCE (DCFT) :ref:`apdx:DCFT` |w---w| Reference wavefunction type * **Type**: string * **Possible Values**: UHF * **Default**: UHF RESPONSE_ALGORITHM (DCFT) :ref:`apdx:DCFT` |w---w| The algorithm to use for the solution of the response equations for the analytic gradients and properties. * **Type**: string * **Possible Values**: TWOSTEP, SIMULTANEOUS * **Default**: TWOSTEP R_CONVERGENCE (DCFT) :ref:`apdx:DCFT` |w---w| Convergence criterion for the RMS of the residual vector in the density cumulant updates, as well as the solution of the density cumulant and orbital response equations. In the orbital updates controls the RMS of the SCF error vector * **Type**: :ref:`conv double ` * **Default**: 1e-10 SCF_MAXITER (DCFT) :ref:`apdx:DCFT` |w---w| Maximum number of the orbital update micro-iterations per macro-iteration (for ALOGRITHM = TWOSTEP). Same keyword controls the maximum number of orbital response micro-iterations per macro-iteration for the solution of the response equations (for RESPONSE_ALOGRITHM = TWOSTEP) * **Type**: integer * **Default**: 50 AVG_STATES (DETCI) :ref:`apdx:DETCI` |w---w| Array giving the root numbers of the states to average in a state-averaged procedure such as SA-CASSCF. Root numbering starts from 1. * **Type**: array * **Default**: No Default AVG_WEIGHTS (DETCI) :ref:`apdx:DETCI` |w---w| Array giving the weights for each state in a state-averaged procedure * **Type**: array * **Default**: No Default CIBLKS_PRINT (DETCI) :ref:`apdx:DETCI` |w---w| Do print a summary of the CI blocks? * **Type**: :ref:`boolean ` * **Default**: false CI_NUM_THREADS (DETCI) :ref:`apdx:DETCI` |w---w| Number of threads for DETCI. * **Type**: integer * **Default**: 1 DETCI_FREEZE_CORE (DETCI) :ref:`apdx:DETCI` |w---w| Do freeze core orbitals? * **Type**: :ref:`boolean ` * **Default**: true EX_LEVEL (DETCI) :ref:`apdx:DETCI` |w---w| The CI excitation level * **Type**: integer * **Default**: 2 E_CONVERGENCE (DETCI) :ref:`apdx:DETCI` |w---w| Convergence criterion for energy. See Table :ref:`Post-SCF Convergence ` for default convergence criteria for different calculation types. * **Type**: :ref:`conv double ` * **Default**: 1e-8 FCI (DETCI) :ref:`apdx:DETCI` |w---w| Do a full CI (FCI)? If TRUE, overrides the value of |detci__ex_level|. * **Type**: :ref:`boolean ` * **Default**: false ICORE (DETCI) :ref:`apdx:DETCI` |w---w| Specifies how to handle buffering of CI vectors. A value of 0 makes the program perform I/O one RAS subblock at a time; 1 uses entire CI vectors at a time; and 2 uses one irrep block at a time. Values of 0 or 2 cause some inefficiency in the I/O (requiring multiple reads of the C vector when constructing H in the iterative subspace if |detci__diag_method| = SEM), but require less core memory. * **Type**: integer * **Default**: 1 ISTOP (DETCI) :ref:`apdx:DETCI` |w---w| Do stop DETCI after string information is formed and before integrals are read? * **Type**: :ref:`boolean ` * **Default**: false MAXITER (DETCI) :ref:`apdx:DETCI` |w---w| Maximum number of iterations to diagonalize the Hamiltonian * **Type**: integer * **Default**: 12 NUM_DETS_PRINT (DETCI) :ref:`apdx:DETCI` |w---w| Number of important determinants to print * **Type**: integer * **Default**: 20 NUM_ROOTS (DETCI) :ref:`apdx:DETCI` |w---w| number of CI roots to find * **Type**: integer * **Default**: 1 REFERENCE (DETCI) :ref:`apdx:DETCI` |w---w| Reference wavefunction type * **Type**: string * **Possible Values**: RHF, ROHF * **Default**: RHF R_CONVERGENCE (DETCI) :ref:`apdx:DETCI` |w---w| Convergence criterion for CI residual vector in the Davidson algorithm (RMS error). The default is 1e-4 for energies and 1e-7 for gradients. * **Type**: :ref:`conv double ` * **Default**: 1e-4 S_SQUARED (DETCI) :ref:`apdx:DETCI` |w---w| Do calculate the value of :math:`\langle S^2\rangle` for each root? Only supported for |detci__icore| = 1. * **Type**: :ref:`boolean ` * **Default**: false VAL_EX_LEVEL (DETCI) :ref:`apdx:DETCI` |w---w| In a RAS CI, this is the additional excitation level for allowing electrons out of RAS I into RAS II. The maximum number of holes in RAS I is therefore |detci__ex_level| + VAL_EX_LEVEL. * **Type**: integer * **Default**: 0 ACTIVE (DETCI) :ref:`apdx:DETCI` |w---w| An array giving the number of active orbitals (occupied plus unoccupied) per irrep (shorthand to make MCSCF easier to specify than using RAS keywords) * **Type**: array * **Default**: No Default A_RAS3_MAX (DETCI) :ref:`apdx:DETCI` |w---w| maximum number of alpha electrons in RAS III * **Type**: integer * **Default**: -1 B_RAS3_MAX (DETCI) :ref:`apdx:DETCI` |w---w| maximum number of beta electrons in RAS III * **Type**: integer * **Default**: -1 MS0 (DETCI) :ref:`apdx:DETCI` |w---w| Do use the :math:`M_s = 0` component of the state? Defaults to TRUE if closed-shell and FALSE otherwise. Related to the |detci__s| option. * **Type**: :ref:`boolean ` * **Default**: false RAS34_MAX (DETCI) :ref:`apdx:DETCI` |w---w| maximum number of electrons in RAS III + IV * **Type**: integer * **Default**: -1 RAS3_MAX (DETCI) :ref:`apdx:DETCI` |w---w| maximum number of electrons in RAS III * **Type**: integer * **Default**: -1 RAS4_MAX (DETCI) :ref:`apdx:DETCI` |w---w| maximum number of electrons in RAS IV * **Type**: integer * **Default**: -1 RESTRICTED_DOCC (DETCI) :ref:`apdx:DETCI` |w---w| An array giving the number of restricted doubly-occupied orbitals per irrep (not excited in CI wavefunctions, but orbitals can be optimized in MCSCF) * **Type**: array * **Default**: No Default RESTRICTED_UOCC (DETCI) :ref:`apdx:DETCI` |w---w| An array giving the number of restricted unoccupied orbitals per irrep (not occupied in CI wavefunctions, but orbitals can be optimized in MCSCF) * **Type**: array * **Default**: No Default S (DETCI) :ref:`apdx:DETCI` |w---w| The value of the spin quantum number :math:`S` is given by this option. The default is determined by the value of the multiplicity. This is used for two things: (1) determining the phase of the redundant half of the CI vector when the :math:`M_s = 0` component is used (i.e., |detci__ms0| = ``TRUE``), and (2) making sure the guess vector has the desired value of :math:`\langle S^2\rangle` (if |detci__s_squared| is ``TRUE`` and |detci__icore| = ``1``). * **Type**: double * **Default**: 0.0 DIAG_METHOD (DETCI) :ref:`apdx:DETCI` |w---w| This specifies which method is to be used in diagonalizing the Hamiltonian. The valid options are: ``RSP``, to form the entire H matrix and diagonalize using libciomr to obtain all eigenvalues (n.b. requires HUGE memory); ``OLSEN``, to use Olsen's preconditioned inverse subspace method (1990); ``MITRUSHENKOV``, to use a 2x2 Olsen/Davidson method; and ``DAVIDSON`` (or ``SEM``) to use Liu's Simultaneous Expansion Method, which is identical to the Davidson method if only one root is to be found. There also exists a SEM debugging mode, ``SEMTEST``. The ``SEM`` method is the most robust, but it also requires :math:`2NM+1` CI vectors on disk, where :math:`N` is the maximum number of iterations and :math:`M` is the number of roots. * **Type**: string * **Possible Values**: RSP, OLSEN, MITRUSHENKOV, DAVIDSON, SEM, SEMTEST * **Default**: SEM LSE (DETCI) :ref:`apdx:DETCI` |w---w| Do use least-squares extrapolation in iterative solution of CI vector? * **Type**: :ref:`boolean ` * **Default**: false LSE_COLLAPSE (DETCI) :ref:`apdx:DETCI` |w---w| Number of iterations between least-squares extrapolations * **Type**: integer * **Default**: 3 LSE_TOLERANCE (DETCI) :ref:`apdx:DETCI` |w---w| Minimum converged energy for least-squares extrapolation to be performed * **Type**: :ref:`conv double ` * **Default**: 3 PRECONDITIONER (DETCI) :ref:`apdx:DETCI` |w---w| This specifies the type of preconditioner to use in the selected diagonalization method. The valid options are: ``DAVIDSON`` which approximates the Hamiltonian matrix by the diagonal elements; ``H0BLOCK_INV`` which uses an exact Hamiltonian of |detci__h0_blocksize| and explicitly inverts it; ``GEN_DAVIDSON`` which does a spectral decomposition of H0BLOCK; ``ITER_INV`` using an iterative approach to obtain the correction vector of H0BLOCK. The ``H0BLOCK_INV``, ``GEN_DAVIDSON``, and ``ITER_INV`` approaches are all formally equivalent but the ``ITER_INV`` is less computationally expensive. Default is ``DAVIDSON``. * **Type**: string * **Possible Values**: LANCZOS, DAVIDSON, GEN\_DAVIDSON, H0BLOCK, H0BLOCK\_INV, ITER\_INV, H0BLOCK\_COUPLING, EVANGELISTI * **Default**: DAVIDSON UPDATE (DETCI) :ref:`apdx:DETCI` |w---w| The update or correction vector formula, either ``DAVIDSON`` (default) or ``OLSEN``. * **Type**: string * **Possible Values**: DAVIDSON, OLSEN * **Default**: DAVIDSON DIPMOM (DETCI) :ref:`apdx:DETCI` |w---w| Do compute the dipole moment? * **Type**: :ref:`boolean ` * **Default**: false NAT_ORBS_WRITE (DETCI) :ref:`apdx:DETCI` |w---w| Do write the natural orbitals? * **Type**: :ref:`boolean ` * **Default**: false NAT_ORBS_WRITE_ROOT (DETCI) :ref:`apdx:DETCI` |w---w| Sets the root number for which CI natural orbitals are written to PSIF_CHKPT. The default value is 1 (lowest root). * **Type**: integer * **Default**: 1 OPDM (DETCI) :ref:`apdx:DETCI` |w---w| Do compute one-particle density matrix if not otherwise required? * **Type**: :ref:`boolean ` * **Default**: false OPDM_AVG (DETCI) :ref:`apdx:DETCI` |w---w| Do average the OPDM over several roots in order to obtain a state-average one-particle density matrix? This density matrix can be diagonalized to obtain the CI natural orbitals. * **Type**: :ref:`boolean ` * **Default**: false OPDM_PRINT (DETCI) :ref:`apdx:DETCI` |w---w| Do print the one-particle density matrix for each root? * **Type**: :ref:`boolean ` * **Default**: false TDM (DETCI) :ref:`apdx:DETCI` |w---w| Do compute the transition density? Note: only transition densities between roots of the same symmetry will be evaluated. DETCI does not compute states of different irreps within the same computation; to do this, lower the symmetry of the computation. * **Type**: :ref:`boolean ` * **Default**: false TDM_PRINT (DETCI) :ref:`apdx:DETCI` |w---w| Do print the transition density? * **Type**: :ref:`boolean ` * **Default**: false TDM_WRITE (DETCI) :ref:`apdx:DETCI` |w---w| Do write the transition density? * **Type**: :ref:`boolean ` * **Default**: false TPDM (DETCI) :ref:`apdx:DETCI` |w---w| Do compute two-particle density matrix if not otherwise required? * **Type**: :ref:`boolean ` * **Default**: false TPDM_PRINT (DETCI) :ref:`apdx:DETCI` |w---w| Do print the two-particle density matrix? (Warning: large tensor) * **Type**: :ref:`boolean ` * **Default**: false FOLLOW_ROOT (DETCI) :ref:`apdx:DETCI` |w---w| The root to write out the two-particle density matrix for (the one-particle density matrices are written for all roots). Useful for a state-specific CASSCF or CI optimization on an excited state. * **Type**: integer * **Default**: 1 RESTART (DETCI) :ref:`apdx:DETCI` |w---w| Do restart a DETCI iteration that terminated prematurely? It assumes that the CI and sigma vectors are on disk; the number of vectors specified by RESTART_VECS (obsolete) is collapsed down to one vector per root. * **Type**: :ref:`boolean ` * **Default**: false COLLAPSE_SIZE (DETCI) :ref:`apdx:DETCI` |w---w| Gives the number of vectors to retain when the Davidson subspace is collapsed (see |detci__max_num_vecs|). If greater than one, the collapsed subspace retains the best estimate of the CI vector for the previous n iterations. Defaults to 1. * **Type**: integer * **Default**: 1 MAX_NUM_VECS (DETCI) :ref:`apdx:DETCI` |w---w| Maximum number of Davidson subspace vectors which can be held on disk for the CI coefficient and sigma vectors. (There is one H(diag) vector and the number of D vectors is equal to the number of roots). When the number of vectors on disk reaches the value of MAX_NUM_VECS, the Davidson subspace will be collapsed to |detci__collapse_size| vectors for each root. This is very helpful for saving disk space. Defaults to |detci__maxiter| * |detci__num_roots| + |detci__num_init_vecs|. * **Type**: integer * **Default**: 0 NUM_VECS_WRITE (DETCI) :ref:`apdx:DETCI` |w---w| Number of vectors to export * **Type**: integer * **Default**: 1 VECS_WRITE (DETCI) :ref:`apdx:DETCI` |w---w| Do store converged vector(s) at the end of the run? The vector(s) is(are) stored in a transparent format such that other programs can use it easily. The format is specified in :source:`src/lib/libqt/slaterdset.h` . * **Type**: :ref:`boolean ` * **Default**: false MPN (DETCI) :ref:`apdx:DETCI` |w---w| Do compute the MPn series out to kth order where k is determined by |detci__max_num_vecs| ? For open-shell systems (|detci__reference| is ROHF, |detci__wfn| is ZAPTN), DETCI will compute the ZAPTn series. |detci__guess_vector| must be set to UNIT, |detci__hd_otf| must be set to TRUE, and |detci__hd_avg| must be set to orb_ener; these should happen by default for MPN = TRUE. * **Type**: :ref:`boolean ` * **Default**: false CC (DETCI) :ref:`apdx:DETCI` |w---w| Do coupled-cluster computation? * **Type**: :ref:`boolean ` * **Default**: false CC_A_RAS3_MAX (DETCI) :ref:`apdx:DETCI` |w---w| maximum number of alpha electrons in RAS III, for CC * **Type**: integer * **Default**: -1 CC_B_RAS3_MAX (DETCI) :ref:`apdx:DETCI` |w---w| maximum number of beta electrons in RAS III, for CC * **Type**: integer * **Default**: -1 CC_EX_LEVEL (DETCI) :ref:`apdx:DETCI` |w---w| The CC excitation level * **Type**: integer * **Default**: 2 CC_RAS34_MAX (DETCI) :ref:`apdx:DETCI` |w---w| maximum number of electrons in RAS III + IV, for CC * **Type**: integer * **Default**: -1 CC_RAS3_MAX (DETCI) :ref:`apdx:DETCI` |w---w| maximum number of electrons in RAS III, for CC * **Type**: integer * **Default**: -1 CC_RAS4_MAX (DETCI) :ref:`apdx:DETCI` |w---w| maximum number of electrons in RAS IV, for CC * **Type**: integer * **Default**: -1 CC_VAL_EX_LEVEL (DETCI) :ref:`apdx:DETCI` |w---w| The CC valence excitation level * **Type**: integer * **Default**: 0 CC_VECS_READ (DETCI) :ref:`apdx:DETCI` |w---w| Do import a CC vector from disk? * **Type**: :ref:`boolean ` * **Default**: false CC_VECS_WRITE (DETCI) :ref:`apdx:DETCI` |w---w| Do export a CC vector to disk? * **Type**: :ref:`boolean ` * **Default**: false DIIS (DETCI) :ref:`apdx:DETCI` |w---w| Do use DIIS extrapolation to accelerate CC convergence? * **Type**: :ref:`boolean ` * **Default**: true DIIS_FREQ (DETCI) :ref:`apdx:DETCI` |w---w| How often to do a DIIS extrapolation. 1 means do DIIS every iteration, 2 is every other iteration, etc. * **Type**: integer * **Default**: 1 DIIS_MAX_VECS (DETCI) :ref:`apdx:DETCI` |w---w| Maximum number of error vectors stored for DIIS extrapolation * **Type**: integer * **Default**: 5 DIIS_MIN_VECS (DETCI) :ref:`apdx:DETCI` |w---w| Minimum number of error vectors stored for DIIS extrapolation * **Type**: integer * **Default**: 2 DIIS_START_ITER (DETCI) :ref:`apdx:DETCI` |w---w| Iteration at which to start using DIIS * **Type**: integer * **Default**: 1 NUM_AMPS_PRINT (DETCI) :ref:`apdx:DETCI` |w---w| Number of important CC amplitudes per excitation level to print. CC analog to |detci__num_dets_print|. * **Type**: integer * **Default**: 10 BASIS (DFMP2) :ref:`apdx:DFMP2` |w---w| Primary basis set * **Type**: string * **Possible Values**: :ref:`basis string ` * **Default**: NONE DFMP2_MEM_FACTOR (DFMP2) :ref:`apdx:DFMP2` |w---w| \% of memory for DF-MP2 three-index buffers * **Type**: double * **Default**: 0.9 DFMP2_P2_TOLERANCE (DFMP2) :ref:`apdx:DFMP2` |w---w| Minimum error in the 2-norm of the P(2) matrix for corrections to Lia and P. * **Type**: :ref:`conv double ` * **Default**: 0.0 DFMP2_P_TOLERANCE (DFMP2) :ref:`apdx:DFMP2` |w---w| Minimum error in the 2-norm of the P matrix for skeleton-core Fock matrix derivatives. * **Type**: :ref:`conv double ` * **Default**: 0.0 DF_BASIS_MP2 (DFMP2) :ref:`apdx:DFMP2` |w---w| Auxiliary basis set for MP2 density fitting computations. :ref:`Defaults ` to a RI basis. * **Type**: string * **Possible Values**: :ref:`basis string ` * **Default**: No Default DF_INTS_NUM_THREADS (DFMP2) :ref:`apdx:DFMP2` |w---w| Number of threads to compute integrals with. 0 is wild card * **Type**: integer * **Default**: 0 INTS_TOLERANCE (DFMP2) :ref:`apdx:DFMP2` |w---w| Minimum absolute value below which integrals are neglected. * **Type**: :ref:`conv double ` * **Default**: 0.0 MP2_OS_SCALE (DFMP2) :ref:`apdx:DFMP2` |w---w| OS Scale * **Type**: double * **Default**: 6.0/5.0 MP2_SS_SCALE (DFMP2) :ref:`apdx:DFMP2` |w---w| SS Scale * **Type**: double * **Default**: 1.0/3.0 MP2_TYPE (DFMP2) :ref:`apdx:DFMP2` |w---w| Algorithm to use for the MP2 computation * **Type**: string * **Possible Values**: DF, CONV * **Default**: DF ONEPDM (DFMP2) :ref:`apdx:DFMP2` |w---w| Do compute one-particle density matrix? * **Type**: :ref:`boolean ` * **Default**: false OPDM_RELAX (DFMP2) :ref:`apdx:DFMP2` |w---w| Do relax the one-particle density matrix? * **Type**: :ref:`boolean ` * **Default**: true BASIS (DFTSAPT) :ref:`apdx:DFTSAPT` |w---w| The name of the orbital basis set * **Type**: string * **Possible Values**: :ref:`basis string ` * **Default**: No Default BENCH (DFTSAPT) :ref:`apdx:DFTSAPT` |w---w| Bench level * **Type**: integer * **Default**: 0 DEBUG (DFTSAPT) :ref:`apdx:DFTSAPT` |w---w| Debug level * **Type**: integer * **Default**: 0 DF_BASIS_ELST (DFTSAPT) :ref:`apdx:DFTSAPT` |w---w| The name of the electrostatic/exchange auxiliary basis set * **Type**: string * **Possible Values**: :ref:`basis string ` * **Default**: No Default DF_BASIS_SAPT (DFTSAPT) :ref:`apdx:DFTSAPT` |w---w| The name of the response auxiliary basis set * **Type**: string * **Possible Values**: :ref:`basis string ` * **Default**: No Default D_CONVERGENCE (DFTSAPT) :ref:`apdx:DFTSAPT` |w---w| Convergence criterion for residual of the CPKS coefficients in the SAPT * :math:`E_{ind,resp}^{(20)}` term. * **Type**: :ref:`conv double ` * **Default**: 1e-8 MAXITER (DFTSAPT) :ref:`apdx:DFTSAPT` |w---w| The maximum number of iterations in CPKS * **Type**: integer * **Default**: 100 PB_LAMBDA (DFTSAPT) :ref:`apdx:DFTSAPT` |w---w| Lambda in Pauli Blockade * **Type**: double * **Default**: 1e5 PRINT (DFTSAPT) :ref:`apdx:DFTSAPT` |w---w| The amount of information printed to the output file * **Type**: integer * **Default**: 1 SAPT_MEM_FACTOR (DFTSAPT) :ref:`apdx:DFTSAPT` |w---w| \% of memory for DF-MP2 three-index buffers * **Type**: double * **Default**: 0.9 DISP_SIZE (FINDIF) :ref:`apdx:FINDIF` |w---w| Displacement size in au for finite-differences. * **Type**: double * **Default**: 0.005 GRADIENT_WRITE (FINDIF) :ref:`apdx:FINDIF` |w---w| Do write a gradient output file? If so, the filename will end in .grad, and the prefix is determined by |globals__writer_file_label| (if set), or else by the name of the output file plus the name of the current molecule. * **Type**: :ref:`boolean ` * **Default**: false HESSIAN_WRITE (FINDIF) :ref:`apdx:FINDIF` |w---w| Do write a hessian output file? If so, the filename will end in .hess, and the prefix is determined by |globals__writer_file_label| (if set), or else by the name of the output file plus the name of the current molecule. * **Type**: :ref:`boolean ` * **Default**: false POINTS (FINDIF) :ref:`apdx:FINDIF` |w---w| Number of points for finite-differences (3 or 5) * **Type**: integer * **Default**: 3 BRUECKNER_MAXITER (FNOCC) :ref:`apdx:FNOCC` |w---w| Maximum number of iterations for Brueckner orbitals optimization * **Type**: integer * **Default**: 20 CC_SCALE_OS (FNOCC) :ref:`apdx:FNOCC` |w---w| Oppposite-spin scaling factor for SCS-CCSD * **Type**: double * **Default**: 1.27 CC_SCALE_SS (FNOCC) :ref:`apdx:FNOCC` |w---w| Same-spin scaling factor for SCS-CCSD * **Type**: double * **Default**: 1.13 CC_TIMINGS (FNOCC) :ref:`apdx:FNOCC` |w---w| Do time each cc diagram? * **Type**: :ref:`boolean ` * **Default**: false CEPA_NO_SINGLES (FNOCC) :ref:`apdx:FNOCC` |w---w| Flag to exclude singly excited configurations from a coupled-pair computation. * **Type**: :ref:`boolean ` * **Default**: false CHOLESKY_TOLERANCE (FNOCC) :ref:`apdx:FNOCC` |w---w| tolerance for Cholesky decomposition of the ERI tensor * **Type**: :ref:`conv double ` * **Default**: 1.0e-4 DFCC (FNOCC) :ref:`apdx:FNOCC` |w---w| Do use density fitting in CC? This keyword is used internally by the driver. Changing its value will have no effect on the computation. * **Type**: :ref:`boolean ` * **Default**: false DF_BASIS_CC (FNOCC) :ref:`apdx:FNOCC` |w---w| Auxilliary basis for df-ccsd(t). * **Type**: string * **Possible Values**: :ref:`basis string ` * **Default**: No Default DIIS_MAX_VECS (FNOCC) :ref:`apdx:FNOCC` |w---w| Desired number of DIIS vectors * **Type**: integer * **Default**: 8 DIPMOM (FNOCC) :ref:`apdx:FNOCC` |w---w| Compute the dipole moment? Note that dipole moments are only available in the FNOCC module for the ACPF, AQCC, CISD, and CEPA(0) methods. * **Type**: :ref:`boolean ` * **Default**: false E_CONVERGENCE (FNOCC) :ref:`apdx:FNOCC` |w---w| Convergence criterion for CC energy. See Table :ref:`Post-SCF Convergence ` for default convergence criteria for different calculation types. Note that convergence is met only when |fnocc__e_convergence| and |fnocc__r_convergence| are satisfied. * **Type**: :ref:`conv double ` * **Default**: 1.0e-8 MAXITER (FNOCC) :ref:`apdx:FNOCC` |w---w| Maximum number of CC iterations * **Type**: integer * **Default**: 100 MP2_SCALE_OS (FNOCC) :ref:`apdx:FNOCC` |w---w| Opposite-spin scaling factor for SCS-MP2 * **Type**: double * **Default**: 1.20 MP2_SCALE_SS (FNOCC) :ref:`apdx:FNOCC` |w---w| Same-spin scaling factor for SCS-MP2 * **Type**: double * **Default**: 1.0/3.0 NAT_ORBS (FNOCC) :ref:`apdx:FNOCC` |w---w| Do use MP2 NOs to truncate virtual space for QCISD/CCSD and (T)? * **Type**: :ref:`boolean ` * **Default**: false OCC_TOLERANCE (FNOCC) :ref:`apdx:FNOCC` |w---w| Cutoff for occupation of MP2 NO orbitals in FNO-QCISD/CCSD(T) ( only valid if |fnocc__nat_orbs| = true ) * **Type**: :ref:`conv double ` * **Default**: 1.0e-6 R_CONVERGENCE (FNOCC) :ref:`apdx:FNOCC` |w---w| Convergence for the CC amplitudes. Note that convergence is met only when |fnocc__e_convergence| and |fnocc__r_convergence| are satisfied. * **Type**: :ref:`conv double ` * **Default**: 1.0e-7 SCS_CCSD (FNOCC) :ref:`apdx:FNOCC` |w---w| Do SCS-CCSD? * **Type**: :ref:`boolean ` * **Default**: false SCS_CEPA (FNOCC) :ref:`apdx:FNOCC` |w---w| Do SCS-CEPA? Note that the scaling factors will be identical to those for SCS-CCSD. * **Type**: :ref:`boolean ` * **Default**: false SCS_MP2 (FNOCC) :ref:`apdx:FNOCC` |w---w| Do SCS-MP2? * **Type**: :ref:`boolean ` * **Default**: false TRIPLES_LOW_MEMORY (FNOCC) :ref:`apdx:FNOCC` |w---w| Do use low memory option for triples contribution? Note that this option is enabled automatically if the memory requirements of the conventional algorithm would exceed the available resources * **Type**: :ref:`boolean ` * **Default**: false DF_BASIS_MP2 (LMP2) :ref:`apdx:LMP2` |w---w| Auxiliary basis set for MP2 density fitting calculations * **Type**: string * **Possible Values**: :ref:`basis string ` * **Default**: No Default DF_LMP2 (LMP2) :ref:`apdx:LMP2` |w---w| Do use density fitting? Turned on with specification of fitting basis. * **Type**: :ref:`boolean ` * **Default**: true DIIS (LMP2) :ref:`apdx:LMP2` |w---w| Do use DIIS extrapolation to accelerate convergence? * **Type**: :ref:`boolean ` * **Default**: true DIIS_MAX_VECS (LMP2) :ref:`apdx:LMP2` |w---w| Maximum number of error vectors stored for DIIS extrapolation * **Type**: integer * **Default**: 5 DIIS_START_ITER (LMP2) :ref:`apdx:LMP2` |w---w| Iteration at which to start DIIS extrapolation * **Type**: integer * **Default**: 3 DISTANT_PAIR_CUTOFF (LMP2) :ref:`apdx:LMP2` |w---w| Distant pair cutoff * **Type**: double * **Default**: 8.0 DOMAIN_PRINT_EXIT (LMP2) :ref:`apdx:LMP2` |w---w| Do exit after printing the domains? * **Type**: :ref:`boolean ` * **Default**: false E_CONVERGENCE (LMP2) :ref:`apdx:LMP2` |w---w| Convergence criterion for energy (change). See Table :ref:`Post-SCF Convergence ` for default convergence criteria for different calculation types. * **Type**: :ref:`conv double ` * **Default**: 1e-8 FOCK_TOLERANCE (LMP2) :ref:`apdx:LMP2` |w---w| Minimum absolute value below which parts of the Fock matrix are skipped. * **Type**: :ref:`conv double ` * **Default**: 1e-2 INTS_TOLERANCE (LMP2) :ref:`apdx:LMP2` |w---w| Minimum absolute value below which integrals are neglected. * **Type**: :ref:`conv double ` * **Default**: 1e-7 LOCAL_CUTOFF (LMP2) :ref:`apdx:LMP2` |w---w| Localization cutoff * **Type**: double * **Default**: 0.02 MAXITER (LMP2) :ref:`apdx:LMP2` |w---w| Maximum number of iterations * **Type**: integer * **Default**: 50 MEMORY (LMP2) :ref:`apdx:LMP2` |w---w| The amount of memory available (in Mb) * **Type**: integer * **Default**: 2000 MP2_OS_SCALE (LMP2) :ref:`apdx:LMP2` |w---w| The scale factor used for opposite-spin pairs in SCS computations * **Type**: double * **Default**: 6.0/5.0 MP2_SS_SCALE (LMP2) :ref:`apdx:LMP2` |w---w| The scale factor used for same-spin pairs in SCS computations * **Type**: double * **Default**: 1.0/3.0 NEGLECT_DISTANT_PAIR (LMP2) :ref:`apdx:LMP2` |w---w| Do neglect distant pairs? * **Type**: :ref:`boolean ` * **Default**: true REFERENCE (LMP2) :ref:`apdx:LMP2` |w---w| Reference wavefunction type * **Type**: string * **Possible Values**: RHF * **Default**: RHF R_CONVERGENCE (LMP2) :ref:`apdx:LMP2` |w---w| Convergence criterion for T2 amplitudes (RMS change). * **Type**: :ref:`conv double ` * **Default**: 1e-5 SCREEN_INTS (LMP2) :ref:`apdx:LMP2` |w---w| Do screen integrals? * **Type**: :ref:`boolean ` * **Default**: false SCS (LMP2) :ref:`apdx:LMP2` |w---w| Do spin-component-scaled MP2 (SCS-MP2)? * **Type**: :ref:`boolean ` * **Default**: false SCS_N (LMP2) :ref:`apdx:LMP2` |w---w| Do SCS-MP2 with parameters optimized for nucleic acids? * **Type**: :ref:`boolean ` * **Default**: false CANONICALIZE_ACTIVE_FAVG (MCSCF) :ref:`apdx:MCSCF` |w---w| Do canonicalize the active orbitals such that the average Fock matrix is diagonal? * **Type**: :ref:`boolean ` * **Default**: false CANONICALIZE_INACTIVE_FAVG (MCSCF) :ref:`apdx:MCSCF` |w---w| Do canonicalize the inactive (DOCC and Virtual) orbitals such that the average Fock matrix is diagonal? * **Type**: :ref:`boolean ` * **Default**: false CI_DIIS (MCSCF) :ref:`apdx:MCSCF` |w---w| Do use DIIS extrapolation to accelerate convergence of the CI coefficients? * **Type**: :ref:`boolean ` * **Default**: false DIIS (MCSCF) :ref:`apdx:MCSCF` |w---w| Do use DIIS extrapolation to accelerate convergence of the SCF energy (MO coefficients only)? * **Type**: :ref:`boolean ` * **Default**: true DIIS_MAX_VECS (MCSCF) :ref:`apdx:MCSCF` |w---w| Maximum number of error vectors stored for DIIS extrapolation * **Type**: integer * **Default**: 7 DOCC (MCSCF) :ref:`apdx:MCSCF` |w---w| The number of doubly occupied orbitals, per irrep * **Type**: array * **Default**: No Default D_CONVERGENCE (MCSCF) :ref:`apdx:MCSCF` |w---w| Convergence criterion for density. * **Type**: :ref:`conv double ` * **Default**: 1e-6 E_CONVERGENCE (MCSCF) :ref:`apdx:MCSCF` |w---w| Convergence criterion for energy. * **Type**: :ref:`conv double ` * **Default**: 1e-8 FAVG (MCSCF) :ref:`apdx:MCSCF` |w---w| Do use the average Fock matrix during the SCF optimization? * **Type**: :ref:`boolean ` * **Default**: false FAVG_START (MCSCF) :ref:`apdx:MCSCF` |w---w| Iteration at which to begin using the averaged Fock matrix * **Type**: integer * **Default**: 5 FOLLOW_ROOT (MCSCF) :ref:`apdx:MCSCF` |w---w| Which solution of the SCF equations to find, where 1 is the SCF ground state * **Type**: integer * **Default**: 1 FORCE_TWOCON (MCSCF) :ref:`apdx:MCSCF` |w---w| Do attempt to force a two configruation solution by starting with CI coefficents of :math:`\pm \sqrt{\frac{1}{2}}` ? * **Type**: :ref:`boolean ` * **Default**: false INTERNAL_ROTATIONS (MCSCF) :ref:`apdx:MCSCF` |w---w| Do consider internal rotations? * **Type**: :ref:`boolean ` * **Default**: true LEVEL_SHIFT (MCSCF) :ref:`apdx:MCSCF` |w---w| Level shift to aid convergence * **Type**: double * **Default**: 0.0 MAXITER (MCSCF) :ref:`apdx:MCSCF` |w---w| Maximum number of iterations * **Type**: integer * **Default**: 100 MO_READ (MCSCF) :ref:`apdx:MCSCF` |w---w| Do read in from file the MOs from a previous computation? * **Type**: :ref:`boolean ` * **Default**: true REFERENCE (MCSCF) :ref:`apdx:MCSCF` |w---w| Reference wavefunction type * **Type**: string * **Possible Values**: RHF, ROHF, UHF, TWOCON, MCSCF, GENERAL * **Default**: RHF SOCC (MCSCF) :ref:`apdx:MCSCF` |w---w| The number of singly occupied orbitals, per irrep * **Type**: array * **Default**: No Default TURN_ON_ACTV (MCSCF) :ref:`apdx:MCSCF` |w---w| * **Type**: integer * **Default**: 0 WFN_SYM (MCSCF) :ref:`apdx:MCSCF` |w---w| The symmetry of the SCF wavefunction. * **Type**: string * **Possible Values**: A, AG, AU, AP, APP, A1, A2, B, BG, BU, B1, B2, B3, B1G, B2G, B3G, B1U, B2U, B3U, 0, 1, 2, 3, 4, 5, 6, 7, 8 * **Default**: 1 BASIS (MINTS) :ref:`apdx:MINTS` |w---w| Primary basis set * **Type**: string * **Possible Values**: :ref:`basis string ` * **Default**: No Default OMEGA_ERF (MINTS) :ref:`apdx:MINTS` |w---w| Omega scaling for Erf and Erfc. * **Type**: double * **Default**: 0.20 E_CONVERGENCE (MRCC) :ref:`apdx:MRCC` |w---w| Convergence criterion for energy. See Table :ref:`Post-SCF Convergence ` for default convergence criteria for different calculation types. This becomes ``tol`` (option \#16) in fort.56. * **Type**: :ref:`conv double ` * **Default**: 1e-8 INTS_TOLERANCE (MRCC) :ref:`apdx:MRCC` |w---w| Minimum absolute value below which integrals are neglected. * **Type**: :ref:`conv double ` * **Default**: 1.0e-12 MRCC_LEVEL (MRCC) :ref:`apdx:MRCC` |w---w| Maximum excitation level. This is used ONLY if it is explicity set by the user. Single-reference case: all excitations up to this level are included, e.g., 2 for CCSD, 3 for CCSDT, 4 for CCSDTQ, etc. This becomes ``ex.lev`` (option \#1) in fort.56. * **Type**: integer * **Default**: 2 MRCC_NUM_SINGLET_ROOTS (MRCC) :ref:`apdx:MRCC` |w---w| Number of singlet roots. (Strictly speaking number of of roots with M_s=0 and S is even.) Use this option only with closed shell reference determinant, it must be zero otherwise. This becomes ``nsing`` (option \#2) in fort.56. * **Type**: integer * **Default**: 1 MRCC_NUM_TRIPLET_ROOTS (MRCC) :ref:`apdx:MRCC` |w---w| Number of triplet roots. (Strictly speaking number of of roots with :math:`M_s=0` and S is odd.) See notes at option |mrcc__mrcc_num_singlet_roots|. This becomes ``ntrip`` (option \#3) in fort.56. * **Type**: integer * **Default**: 0 CACHELEVEL (OCC) :ref:`apdx:OCC` |w---w| Cacheing level for libdpd governing the storage of amplitudes, integrals, and intermediates in the CC procedure. A value of 0 retains no quantities in cache, while a level of 6 attempts to store all quantities in cache. For particularly large calculations, a value of 0 may help with certain types of memory problems. The default is 2, which means that all four-index quantites with up to two virtual-orbital indices (e.g., :math:`\langle ij | ab \rangle>` integrals) may be held in the cache. * **Type**: integer * **Default**: 2 CCL_ENERGY (OCC) :ref:`apdx:OCC` |w---w| Do compute CC Lambda energy? In order to this option to be valid one should use "TPDM_ABCD_TYPE = COMPUTE" option. * **Type**: :ref:`boolean ` * **Default**: false CC_DIIS_MAX_VECS (OCC) :ref:`apdx:OCC` |w---w| Maximum number of vectors used in amplitude DIIS * **Type**: integer * **Default**: 6 CC_DIIS_MIN_VECS (OCC) :ref:`apdx:OCC` |w---w| Minimum number of vectors used in amplitude DIIS * **Type**: integer * **Default**: 2 CC_MAXITER (OCC) :ref:`apdx:OCC` |w---w| Maximum number of iterations to determine the amplitudes * **Type**: integer * **Default**: 50 CEPA_OS_SCALE (OCC) :ref:`apdx:OCC` |w---w| CEPA opposite-spin scaling value from SCS-CCSD * **Type**: double * **Default**: 1.27 CEPA_SOS_SCALE (OCC) :ref:`apdx:OCC` |w---w| CEPA Spin-opposite scaling (SOS) value * **Type**: double * **Default**: 1.3 CEPA_SS_SCALE (OCC) :ref:`apdx:OCC` |w---w| CEPA same-spin scaling value from SCS-CCSD * **Type**: double * **Default**: 1.13 CEPA_TYPE (OCC) :ref:`apdx:OCC` |w---w| CEPA type such as CEPA0, CEPA1 etc. currently we have only CEPA0. * **Type**: string * **Possible Values**: CEPA0 * **Default**: CEPA0 CUTOFF (OCC) :ref:`apdx:OCC` |w---w| Cutoff value for numerical procedures * **Type**: integer * **Default**: 14 DO_DIIS (OCC) :ref:`apdx:OCC` |w---w| Do apply DIIS extrapolation? * **Type**: :ref:`boolean ` * **Default**: true DO_LEVEL_SHIFT (OCC) :ref:`apdx:OCC` |w---w| Do apply level shifting? * **Type**: :ref:`boolean ` * **Default**: true DO_SCS (OCC) :ref:`apdx:OCC` |w---w| Do perform spin-component-scaled OMP2 (SCS-OMP2)? In all computation, SCS-OMP2 energy is computed automatically. However, in order to perform geometry optimizations and frequency computations with SCS-OMP2, one needs to set 'DO_SCS' to true * **Type**: :ref:`boolean ` * **Default**: false DO_SOS (OCC) :ref:`apdx:OCC` |w---w| Do perform spin-opposite-scaled OMP2 (SOS-OMP2)? In all computation, SOS-OMP2 energy is computed automatically. However, in order to perform geometry optimizations and frequency computations with SOS-OMP2, one needs to set 'DO_SOS' to true * **Type**: :ref:`boolean ` * **Default**: false E3_SCALE (OCC) :ref:`apdx:OCC` |w---w| Scaling value for 3rd order energy correction (S. Grimme, Vol. 24, pp. 1529, J. Comput. Chem.) * **Type**: double * **Default**: 0.25 EA_POLES (OCC) :ref:`apdx:OCC` |w---w| Do compute OCC poles for electron affinities? Only valid for OMP2. * **Type**: :ref:`boolean ` * **Default**: false EKT_EA (OCC) :ref:`apdx:OCC` |w---w| Do compute virtual orbital energies based on extended Koopmans' theorem? * **Type**: :ref:`boolean ` * **Default**: false EKT_IP (OCC) :ref:`apdx:OCC` |w---w| Do compute occupied orbital energies based on extended Koopmans' theorem? * **Type**: :ref:`boolean ` * **Default**: false EP_EA_POLES (OCC) :ref:`apdx:OCC` |w---w| Do compute EP-OCC poles for electron affinities? Only valid for OMP2. * **Type**: :ref:`boolean ` * **Default**: false EP_IP_POLES (OCC) :ref:`apdx:OCC` |w---w| Do compute EP-OCC poles for ionization potentials? Only valid OMP2. * **Type**: :ref:`boolean ` * **Default**: false EP_MAXITER (OCC) :ref:`apdx:OCC` |w---w| Maximum number of electron propagator iterations. * **Type**: integer * **Default**: 30 E_CONVERGENCE (OCC) :ref:`apdx:OCC` |w---w| Convergence criterion for energy. See Table :ref:`Post-SCF Convergence ` for default convergence criteria for different calculation types. * **Type**: :ref:`conv double ` * **Default**: 1e-8 IP_POLES (OCC) :ref:`apdx:OCC` |w---w| Do compute OCC poles for ionization potentials? Only valid OMP2. * **Type**: :ref:`boolean ` * **Default**: false LEVEL_SHIFT (OCC) :ref:`apdx:OCC` |w---w| Level shift to aid convergence * **Type**: double * **Default**: 0.02 LINEQ_SOLVER (OCC) :ref:`apdx:OCC` |w---w| The solver will be used for simultaneous linear equations. * **Type**: string * **Possible Values**: CDGESV, FLIN, POPLE * **Default**: CDGESV MAX_MOGRAD_CONVERGENCE (OCC) :ref:`apdx:OCC` |w---w| Convergence criterion for maximum orbital gradient * **Type**: :ref:`conv double ` * **Default**: 1e-3 MOGRAD_DAMPING (OCC) :ref:`apdx:OCC` |w---w| Damping factor for the orbital gradient (Rendell et al., JCP, vol. 87, pp. 5976, 1987) * **Type**: double * **Default**: 1.0 MO_DIIS_NUM_VECS (OCC) :ref:`apdx:OCC` |w---w| Number of vectors used in orbital DIIS * **Type**: integer * **Default**: 6 MO_MAXITER (OCC) :ref:`apdx:OCC` |w---w| Maximum number of iterations to determine the orbitals * **Type**: integer * **Default**: 50 MO_READ (OCC) :ref:`apdx:OCC` |w---w| Do read coefficient matrices from external files of a previous OMP2 or OMP3 computation? * **Type**: :ref:`boolean ` * **Default**: false MO_STEP_MAX (OCC) :ref:`apdx:OCC` |w---w| Maximum step size in orbital-optimization procedure * **Type**: double * **Default**: 0.5 MO_WRITE (OCC) :ref:`apdx:OCC` |w---w| Do write coefficient matrices to external files for direct reading MOs in a subsequent job? * **Type**: :ref:`boolean ` * **Default**: false MP2_OS_SCALE (OCC) :ref:`apdx:OCC` |w---w| MP2 opposite-spin scaling value * **Type**: double * **Default**: 6.0/5.0 MP2_SOS_SCALE (OCC) :ref:`apdx:OCC` |w---w| MP2 Spin-opposite scaling (SOS) value * **Type**: double * **Default**: 1.3 MP2_SOS_SCALE2 (OCC) :ref:`apdx:OCC` |w---w| Spin-opposite scaling (SOS) value for optimized-MP2 orbitals * **Type**: double * **Default**: 1.2 MP2_SS_SCALE (OCC) :ref:`apdx:OCC` |w---w| MP2 same-spin scaling value * **Type**: double * **Default**: 1.0/3.0 MP2_TYPE (OCC) :ref:`apdx:OCC` |w---w| Algorithm to use for non-OO MP2 computation * **Type**: string * **Possible Values**: DF, CONV * **Default**: DF NAT_ORBS (OCC) :ref:`apdx:OCC` |w---w| Do compute natural orbitals? * **Type**: :ref:`boolean ` * **Default**: false OCC_ORBS_PRINT (OCC) :ref:`apdx:OCC` |w---w| Do print OCC orbital energies? * **Type**: :ref:`boolean ` * **Default**: false OPT_METHOD (OCC) :ref:`apdx:OCC` |w---w| The optimization algorithm. Modified Steepest-Descent (MSD) takes a Newton-Raphson (NR) step with a crude approximation to diagonal elements of the MO Hessian. The ORB_RESP option obtains the orbital rotation parameters by solving the orbital-reponse (coupled-perturbed CC) equations. Additionally, for both methods a DIIS extrapolation will be performed with the DO_DIIS = TRUE option. * **Type**: string * **Possible Values**: MSD, ORB\_RESP * **Default**: ORB\_RESP ORB_OPT (OCC) :ref:`apdx:OCC` |w---w| Do optimize the orbitals? * **Type**: :ref:`boolean ` * **Default**: true ORB_RESP_SOLVER (OCC) :ref:`apdx:OCC` |w---w| The algorithm will be used for solving the orbital-response equations. The LINEQ option create the MO Hessian and solve the simultaneous linear equations with method choosen by the LINEQ_SOLVER option. The PCG option does not create the MO Hessian explicitly, instead it solves the simultaneous equations iteratively with the preconditioned conjugate gradient method. * **Type**: string * **Possible Values**: PCG, LINEQ * **Default**: PCG ORTH_TYPE (OCC) :ref:`apdx:OCC` |w---w| The algorithm for orthogonalization of MOs * **Type**: string * **Possible Values**: GS, MGS * **Default**: MGS PCG_BETA_TYPE (OCC) :ref:`apdx:OCC` |w---w| Type of PCG beta parameter (Fletcher-Reeves or Polak-Ribiere). * **Type**: string * **Possible Values**: FLETCHER\_REEVES, POLAK\_RIBIERE * **Default**: FLETCHER\_REEVES PCG_CONVERGENCE (OCC) :ref:`apdx:OCC` |w---w| Convergence criterion for residual vector of preconditioned conjugate gradient method. * **Type**: :ref:`conv double ` * **Default**: 1e-6 PCG_MAXITER (OCC) :ref:`apdx:OCC` |w---w| Maximum number of preconditioned conjugate gradient iterations. * **Type**: integer * **Default**: 30 RMS_MOGRAD_CONVERGENCE (OCC) :ref:`apdx:OCC` |w---w| Convergence criterion for RMS orbital gradient. Default adjusts depending on |occ__e_convergence|. * **Type**: :ref:`conv double ` * **Default**: 1e-6 R_CONVERGENCE (OCC) :ref:`apdx:OCC` |w---w| Convergence criterion for amplitudes (residuals). * **Type**: :ref:`conv double ` * **Default**: 1e-5 SCS_TYPE (OCC) :ref:`apdx:OCC` |w---w| Type of the SCS method * **Type**: string * **Possible Values**: SCS, SCSN, SCSVDW, SCSMI * **Default**: SCS SOS_TYPE (OCC) :ref:`apdx:OCC` |w---w| Type of the SOS method * **Type**: string * **Possible Values**: SOS, SOSPI * **Default**: SOS TPDM_ABCD_TYPE (OCC) :ref:`apdx:OCC` |w---w| How to take care of the TPDM VVVV-block. The COMPUTE option means it will be computed via an IC/OOC algoritm. The DIRECT option (default) means it will not be computed and stored, instead its contribution will be directly added to Generalized-Fock Matrix. * **Type**: string * **Possible Values**: DIRECT, COMPUTE * **Default**: DIRECT WFN_TYPE (OCC) :ref:`apdx:OCC` |w---w| Type of the wavefunction. * **Type**: string * **Possible Values**: OMP2, OMP3, OCEPA, OMP2.5 * **Default**: OMP2 CONSECUTIVE_BACKSTEPS (OPTKING) :ref:`apdx:OPTKING` |w---w| Set number of consecutive backward steps allowed in optimization * **Type**: integer * **Default**: 0 FROZEN_BEND (OPTKING) :ref:`apdx:OPTKING` |w---w| Specify angles between atoms to be frozen * **Type**: string * **Default**: No Default FROZEN_DIHEDRAL (OPTKING) :ref:`apdx:OPTKING` |w---w| Specify dihedral angles between atoms to be frozen * **Type**: string * **Default**: No Default FROZEN_DISTANCE (OPTKING) :ref:`apdx:OPTKING` |w---w| Specify distances between atoms to be frozen * **Type**: string * **Default**: No Default GEOM_MAXITER (OPTKING) :ref:`apdx:OPTKING` |w---w| Maximum number of geometry optimization steps * **Type**: integer * **Default**: 50 INTERFRAG_STEP_LIMIT (OPTKING) :ref:`apdx:OPTKING` |w---w| Maximum step size in bohr or radian along an interfragment coordinate * **Type**: double * **Default**: 0.4 INTRAFRAG_STEP_LIMIT (OPTKING) :ref:`apdx:OPTKING` |w---w| Initial maximum step size in bohr or radian along an internal coordinate * **Type**: double * **Default**: 0.4 INTRAFRAG_STEP_LIMIT_MAX (OPTKING) :ref:`apdx:OPTKING` |w---w| Upper bound for dynamic trust radius [au] * **Type**: double * **Default**: 1.0 INTRAFRAG_STEP_LIMIT_MIN (OPTKING) :ref:`apdx:OPTKING` |w---w| Lower bound for dynamic trust radius [au] * **Type**: double * **Default**: 0.001 IRC_DIRECTION (OPTKING) :ref:`apdx:OPTKING` |w---w| IRC mapping direction * **Type**: string * **Possible Values**: FORWARD, BACKWARD * **Default**: FORWARD IRC_STEP_SIZE (OPTKING) :ref:`apdx:OPTKING` |w---w| IRC step size in bohr(amu)\ :math:`^{1/2}`. * **Type**: double * **Default**: 0.2 IRC_STOP (OPTKING) :ref:`apdx:OPTKING` |w---w| Decide when to stop IRC calculations * **Type**: string * **Possible Values**: ASK, STOP, GO * **Default**: STOP OPT_TYPE (OPTKING) :ref:`apdx:OPTKING` |w---w| Specifies minimum search, transition-state search, or IRC following * **Type**: string * **Possible Values**: MIN, TS, IRC * **Default**: MIN RFO_FOLLOW_ROOT (OPTKING) :ref:`apdx:OPTKING` |w---w| Do follow the initial RFO vector after the first step? * **Type**: :ref:`boolean ` * **Default**: false RFO_ROOT (OPTKING) :ref:`apdx:OPTKING` |w---w| Root for RFO to follow, 0 being lowest (for a minimum) * **Type**: integer * **Default**: 0 STEP_TYPE (OPTKING) :ref:`apdx:OPTKING` |w---w| Geometry optimization step type, either Newton-Raphson or Rational Function Optimization * **Type**: string * **Possible Values**: RFO, NR, SD, LINESEARCH\_STATIC * **Default**: RFO FLEXIBLE_G_CONVERGENCE (OPTKING) :ref:`apdx:OPTKING` |w---w| Even if a user-defined threshold is set, allow for normal, flexible convergence criteria * **Type**: :ref:`boolean ` * **Default**: false G_CONVERGENCE (OPTKING) :ref:`apdx:OPTKING` |w---w| Set of optimization criteria. Specification of any MAX_*_G_CONVERGENCE or RMS_*_G_CONVERGENCE options will append to overwrite the criteria set here unless |optking__flexible_g_convergence| is also on. See Table :ref:`Geometry Convergence ` for details. * **Type**: string * **Possible Values**: QCHEM, MOLPRO, GAU, GAU\_LOOSE, GAU\_TIGHT, GAU\_VERYTIGHT, TURBOMOLE, CFOUR, NWCHEM\_LOOSE * **Default**: QCHEM MAX_DISP_G_CONVERGENCE (OPTKING) :ref:`apdx:OPTKING` |w---w| Convergence criterion for geometry optmization: maximum displacement (internal coordinates, atomic units). * **Type**: :ref:`conv double ` * **Default**: 1.2e-3 MAX_ENERGY_G_CONVERGENCE (OPTKING) :ref:`apdx:OPTKING` |w---w| Convergence criterion for geometry optmization: maximum energy change. * **Type**: :ref:`conv double ` * **Default**: 1.0e-6 MAX_FORCE_G_CONVERGENCE (OPTKING) :ref:`apdx:OPTKING` |w---w| Convergence criterion for geometry optmization: maximum force (internal coordinates, atomic units). * **Type**: :ref:`conv double ` * **Default**: 3.0e-4 RMS_DISP_G_CONVERGENCE (OPTKING) :ref:`apdx:OPTKING` |w---w| Convergence criterion for geometry optmization: rms displacement (internal coordinates, atomic units). * **Type**: :ref:`conv double ` * **Default**: 1.2e-3 RMS_FORCE_G_CONVERGENCE (OPTKING) :ref:`apdx:OPTKING` |w---w| Convergence criterion for geometry optmization: rms force (internal coordinates, atomic units). * **Type**: :ref:`conv double ` * **Default**: 3.0e-4 CART_HESS_READ (OPTKING) :ref:`apdx:OPTKING` |w---w| Do read Cartesian Hessian? Only for experts - use |optking__full_hess_every| instead. * **Type**: :ref:`boolean ` * **Default**: false FULL_HESS_EVERY (OPTKING) :ref:`apdx:OPTKING` |w---w| Frequency with which to compute the full Hessian in the course of a geometry optimization. 0 means to compute the initial Hessian only, 1 means recompute every step, and N means recompute every N steps. The default (-1) is to never compute the full Hessian. * **Type**: integer * **Default**: -1 HESS_UPDATE (OPTKING) :ref:`apdx:OPTKING` |w---w| Hessian update scheme * **Type**: string * **Possible Values**: NONE, BFGS, MS, POWELL, BOFILL * **Default**: BFGS HESS_UPDATE_LIMIT (OPTKING) :ref:`apdx:OPTKING` |w---w| Do limit the magnitude of changes caused by the Hessian update? * **Type**: :ref:`boolean ` * **Default**: true HESS_UPDATE_LIMIT_MAX (OPTKING) :ref:`apdx:OPTKING` |w---w| If |optking__hess_update_limit| is true, changes to the Hessian from the update are limited to the larger of |optking__hess_update_limit_scale| * (the previous value) and HESS_UPDATE_LIMIT_MAX [au]. * **Type**: double * **Default**: 1.00 HESS_UPDATE_LIMIT_SCALE (OPTKING) :ref:`apdx:OPTKING` |w---w| If |optking__hess_update_limit| is true, changes to the Hessian from the update are limited to the larger of HESS_UPDATE_LIMIT_SCALE * (the previous value) and |optking__hess_update_limit_max| [au]. * **Type**: double * **Default**: 0.50 HESS_UPDATE_USE_LAST (OPTKING) :ref:`apdx:OPTKING` |w---w| Number of previous steps to use in Hessian update, 0 uses all * **Type**: integer * **Default**: 1 INTRAFRAG_HESS (OPTKING) :ref:`apdx:OPTKING` |w---w| Model Hessian to guess intrafragment force constants * **Type**: string * **Possible Values**: FISCHER, SCHLEGEL, SIMPLE, LINDH * **Default**: SCHLEGEL ADD_AUXILIARY_BONDS (OPTKING) :ref:`apdx:OPTKING` |w---w| Do add bond coordinates at nearby atoms for non-bonded systems? * **Type**: :ref:`boolean ` * **Default**: false COVALENT_CONNECT (OPTKING) :ref:`apdx:OPTKING` |w---w| When determining connectivity, a bond is assigned if interatomic distance is less than (this number) * sum of covalent radii. * **Type**: double * **Default**: 1.3 FRAG_MODE (OPTKING) :ref:`apdx:OPTKING` |w---w| For multi-fragment molecules, treat as single bonded molecule or via interfragment coordinates. A primary difference is that in ``MULTI`` mode, the interfragment coordinates are not redundant. * **Type**: string * **Possible Values**: SINGLE, MULTI * **Default**: SINGLE FREEZE_INTERFRAG (OPTKING) :ref:`apdx:OPTKING` |w---w| Do freeze all interfragment modes? * **Type**: :ref:`boolean ` * **Default**: false FREEZE_INTRAFRAG (OPTKING) :ref:`apdx:OPTKING` |w---w| Do freeze all fragments rigid? * **Type**: :ref:`boolean ` * **Default**: false H_BOND_CONNECT (OPTKING) :ref:`apdx:OPTKING` |w---w| For now, this is a general maximum distance for the definition of H-bonds * **Type**: double * **Default**: 4.3 INTCOS_GENERATE_EXIT (OPTKING) :ref:`apdx:OPTKING` |w---w| Do only generate the internal coordinates and then stop? * **Type**: :ref:`boolean ` * **Default**: false INTERFRAGMENT_CONNECT (OPTKING) :ref:`apdx:OPTKING` |w---w| When connecting disparate fragments when frag_mode = SIMPLE, a "bond" is assigned if interatomic distance is less than (this number) * sum of covalent radii. The value is then increased until all the fragments are connected (directly or indirectly). * **Type**: double * **Default**: 1.8 INTERFRAG_DIST_INV (OPTKING) :ref:`apdx:OPTKING` |w---w| Do use :math:`\frac{1}{R_{AB}}` for the stretching coordinate between fragments? Otherwise, use :math:`R_{AB}`. * **Type**: :ref:`boolean ` * **Default**: false INTERFRAG_HESS (OPTKING) :ref:`apdx:OPTKING` |w---w| Model Hessian to guess interfragment force constants * **Type**: string * **Possible Values**: DEFAULT, FISCHER\_LIKE * **Default**: DEFAULT INTERFRAG_MODE (OPTKING) :ref:`apdx:OPTKING` |w---w| When interfragment coordinates are present, use as reference points either principal axes or fixed linear combinations of atoms. * **Type**: string * **Possible Values**: FIXED, INTERFRAGMENT * **Default**: FIXED FINAL_GEOM_WRITE (OPTKING) :ref:`apdx:OPTKING` |w---w| Do save and print the geometry from the last projected step at the end of a geometry optimization? Otherwise (and by default), save and print the previous geometry at which was computed the gradient that satisfied the convergence criteria. * **Type**: :ref:`boolean ` * **Default**: false INTCO_FIXED_EQ_FORCE_CONSTANT (OPTKING) :ref:`apdx:OPTKING` |w---w| In constrained optimizations, for internal coordinates with user-specified equilibrium values, this is the force constant (in au) used to apply an additional force to each coordinate. If the user is only concerned to satify the desired constraint, then the user need only ensure that this value is sufficiently large. Alternatively, the user may specify this value to apply a force of a particular magnitude, in which case the given equilibrium value may or may not be reached by the optimization. * **Type**: double * **Default**: 2.0 KEEP_INTCOS (OPTKING) :ref:`apdx:OPTKING` |w---w| Keep internal coordinate definition file. * **Type**: :ref:`boolean ` * **Default**: false LINESEARCH_STATIC_MAX (OPTKING) :ref:`apdx:OPTKING` |w---w| If doing a static line search, this fixes the largest step, whose largest change in an internal coordinate is set to this value (in au) * **Type**: double * **Default**: 0.100 LINESEARCH_STATIC_MIN (OPTKING) :ref:`apdx:OPTKING` |w---w| If doing a static line search, this fixes the shortest step, whose largest change in an internal coordinate is set to this value (in au) * **Type**: double * **Default**: 0.001 LINESEARCH_STATIC_N (OPTKING) :ref:`apdx:OPTKING` |w---w| If doing a static line search, scan this many points. * **Type**: integer * **Default**: 8 TEST_B (OPTKING) :ref:`apdx:OPTKING` |w---w| Do test B matrix? * **Type**: :ref:`boolean ` * **Default**: false TEST_DERIVATIVE_B (OPTKING) :ref:`apdx:OPTKING` |w---w| Do test derivative B matrix? * **Type**: :ref:`boolean ` * **Default**: false ACTIVE (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The number of active orbitals per irrep * **Type**: array * **Default**: No Default CC_NUM_THREADS (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Number of threads * **Type**: integer * **Default**: 1 CORR_ANSATZ (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The ansatz to use for MRCC computations * **Type**: string * **Possible Values**: SR, MK, BW, APBW * **Default**: MK CORR_CCSD_T (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The type of CCSD(T) computation to perform * **Type**: string * **Possible Values**: STANDARD, PITTNER * **Default**: STANDARD CORR_CHARGE (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The molecular charge of the target state * **Type**: integer * **Default**: 0 CORR_MULTP (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The multiplicity, :math:`M_S(M_S+1)`, of the target state. Must be specified if different from the reference :math:`M_s`. * **Type**: integer * **Default**: 1 CORR_WFN (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The type of correlated wavefunction * **Type**: string * **Possible Values**: PT2, CCSD, MP2-CCSD, CCSD\_T * **Default**: CCSD COUPLING (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The order of coupling terms to include in MRCCSDT computations * **Type**: string * **Possible Values**: NONE, LINEAR, QUADRATIC, CUBIC * **Default**: CUBIC COUPLING_TERMS (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Do include the terms that couple the reference determinants? * **Type**: :ref:`boolean ` * **Default**: true DAMPING_PERCENTAGE (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The amount (percentage) of damping to apply to the amplitude updates. 0 will result in a full update, 100 will completely stall the update. A value around 20 (which corresponds to 20\% of the amplitudes from the previous iteration being mixed into the current iteration) can help in cases where oscillatory convergence is observed. * **Type**: double * **Default**: 0.0 DIAGONALIZE_HEFF (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Do diagonalize the effective Hamiltonian? * **Type**: :ref:`boolean ` * **Default**: false DIAGONAL_CCSD_T (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Do include the diagonal corrections in (T) computations? * **Type**: :ref:`boolean ` * **Default**: true DIIS_MAX_VECS (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Maximum number of error vectors stored for DIIS extrapolation * **Type**: integer * **Default**: 7 DIIS_START (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The number of DIIS vectors needed before extrapolation is performed * **Type**: integer * **Default**: 2 E_CONVERGENCE (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Convergence criterion for energy. See Table :ref:`Post-SCF Convergence ` for default convergence criteria for different calculation types. * **Type**: :ref:`conv double ` * **Default**: 1e-8 FAVG_CCSD_T (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Do use the averaged Fock matrix over all references in (T) computations? * **Type**: :ref:`boolean ` * **Default**: false FOLLOW_ROOT (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Which root of the effective hamiltonian is the target state? * **Type**: integer * **Default**: 1 FROZEN_DOCC (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The number of frozen occupied orbitals per irrep * **Type**: array * **Default**: No Default FROZEN_UOCC (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The number of frozen virtual orbitals per irrep * **Type**: array * **Default**: No Default HEFF4 (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Do include the fourth-order contributions to the effective Hamiltonian? * **Type**: :ref:`boolean ` * **Default**: true HEFF_PRINT (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Do print the effective Hamiltonian? * **Type**: :ref:`boolean ` * **Default**: false LOCK_SINGLET (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Do lock onto a singlet root? * **Type**: :ref:`boolean ` * **Default**: false MAXITER (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Maximum number of iterations to determine the amplitudes * **Type**: integer * **Default**: 100 MP2_CCSD_METHOD (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| How to perform MP2_CCSD computations * **Type**: string * **Possible Values**: I, IA, II * **Default**: II MP2_GUESS (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Do start from a MP2 guess? * **Type**: :ref:`boolean ` * **Default**: true NO_SINGLES (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Do disregard updating single excitation amplitudes? * **Type**: :ref:`boolean ` * **Default**: false OFFDIAGONAL_CCSD_T (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Do include the off-diagonal corrections in (T) computations? * **Type**: :ref:`boolean ` * **Default**: true PT_ENERGY (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The type of perturbation theory computation to perform * **Type**: string * **Possible Values**: SECOND\_ORDER, SCS\_SECOND\_ORDER, PSEUDO\_SECOND\_ORDER, SCS\_PSEUDO\_SECOND\_ORDER * **Default**: SECOND\_ORDER RESTRICTED_DOCC (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The number of doubly occupied orbitals per irrep * **Type**: array * **Default**: No Default R_CONVERGENCE (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Convergence criterion for amplitudes (residuals). * **Type**: :ref:`conv double ` * **Default**: 1e-9 SMALL_CUTOFF (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| * **Type**: integer * **Default**: 0 TIKHONOW_MAX (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The cycle after which Tikhonow regularization is stopped. Set to zero to allow regularization in all iterations * **Type**: integer * **Default**: 5 TIKHONOW_OMEGA (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The shift to apply to the denominators, {\it c.f.} Taube and Bartlett, JCP, 130, 144112 (2009) * **Type**: double * **Default**: 0.0 TRIPLES_ALGORITHM (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The type of algorithm to use for (T) computations * **Type**: string * **Possible Values**: SPIN\_ADAPTED, RESTRICTED, UNRESTRICTED * **Default**: RESTRICTED TRIPLES_DIIS (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Do use DIIS extrapolation to accelerate convergence for iterative triples excitations? * **Type**: :ref:`boolean ` * **Default**: false USE_SPIN_SYM (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Do use symmetry to map equivalent determinants onto each other, for efficiency? * **Type**: :ref:`boolean ` * **Default**: true WFN_SYM (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| The symmetry of the target wavefunction, specified either by Sch\ |o_dots|\ nflies symbol, or irrep number (in Cotton ordering) * **Type**: string * **Possible Values**: A, AG, AU, AP, APP, A1, A2, B, BG, BU, B1, B2, B3, B1G, B2G, B3G, B1U, B2U, B3U, 0, 1, 2, 3, 4, 5, 6, 7, 8 * **Default**: 1 ZERO_INTERNAL_AMPS (PSIMRCC) :ref:`apdx:PSIMRCC` |w---w| Do zero the internal amplitudes, i.e., those that map reference determinants onto each other? * **Type**: :ref:`boolean ` * **Default**: true OMEGA (RESPONSE) :ref:`apdx:RESPONSE` |w---w| Array that specifies the desired frequencies of the incident radiation field in CCLR calculations. If only one element is given, the units will be assumed to be atomic units. If more than one element is given, then the units must be specified as the final element of the array. Acceptable units are ``HZ``, ``NM``, ``EV``, and ``AU``. * **Type**: array * **Default**: No Default PROPERTY (RESPONSE) :ref:`apdx:RESPONSE` |w---w| Array that specifies the desired frequencies of the incident radiation field in CCLR calculations. If only one element is given, the units will be assumed to be atomic units. If more than one element is given, then the units must be specified as the final element of the array. Acceptable units are HZ, NM, EV, and AU. * **Type**: string * **Possible Values**: POLARIZABILITY, ROTATION, ROA, ALL * **Default**: POLARIZABILITY REFERENCE (RESPONSE) :ref:`apdx:RESPONSE` |w---w| Reference wavefunction type * **Type**: string * **Default**: RHF AIO_CPHF (SAPT) :ref:`apdx:SAPT` |w---w| Do use asynchronous disk I/O in the solution of the CPHF equations? Use may speed up the computation slightly at the cost of spawning an additional thread. * **Type**: :ref:`boolean ` * **Default**: false AIO_DF_INTS (SAPT) :ref:`apdx:SAPT` |w---w| Do use asynchronous disk I/O in the formation of the DF integrals? Use may speed up the computation slightly at the cost of spawning an additional thread. * **Type**: :ref:`boolean ` * **Default**: false BASIS (SAPT) :ref:`apdx:SAPT` |w---w| Primary basis set, describes the monomer molecular orbitals * **Type**: string * **Possible Values**: :ref:`basis string ` * **Default**: No Default CCD_E_CONVERGENCE (SAPT) :ref:`apdx:SAPT` |w---w| E converge value for CCD * **Type**: :ref:`conv double ` * **Default**: 1e-8 CCD_MAXITER (SAPT) :ref:`apdx:SAPT` |w---w| Max CCD iterations * **Type**: integer * **Default**: 50 CCD_T_CONVERGENCE (SAPT) :ref:`apdx:SAPT` |w---w| Convergence tolerance for CCD amplitudes * **Type**: :ref:`conv double ` * **Default**: 1e-8 DENOMINATOR_ALGORITHM (SAPT) :ref:`apdx:SAPT` |w---w| Denominator algorithm for PT methods. Laplace transformations are slightly more efficient. * **Type**: string * **Possible Values**: LAPLACE, CHOLESKY * **Default**: LAPLACE DENOMINATOR_DELTA (SAPT) :ref:`apdx:SAPT` |w---w| Maximum error allowed (Max error norm in Delta tensor) in the approximate energy denominators employed for most of the :math:`E_{disp}^{(20)}` and :math:`E_{exch-disp}^{(20)}` evaluation. * **Type**: double * **Default**: 1.0e-6 DF_BASIS_ELST (SAPT) :ref:`apdx:SAPT` |w---w| Auxiliary basis set for SAPT Elst10 and Exch10 density fitting computations, may be important if heavier elements are involved. Defaults to |sapt__df_basis_sapt|. * **Type**: string * **Possible Values**: :ref:`basis string ` * **Default**: No Default DF_BASIS_SAPT (SAPT) :ref:`apdx:SAPT` |w---w| Auxiliary basis set for SAPT density fitting computations. :ref:`Defaults ` to a RI basis. * **Type**: string * **Possible Values**: :ref:`basis string ` * **Default**: No Default D_CONVERGENCE (SAPT) :ref:`apdx:SAPT` |w---w| Convergence criterion for residual of the CPHF coefficients in the SAPT :math:`E_{ind,resp}^{(20)}` term. * **Type**: :ref:`conv double ` * **Default**: 1e-8 E_CONVERGENCE (SAPT) :ref:`apdx:SAPT` |w---w| Convergence criterion for energy (change) in the SAPT :math:`E_{ind,resp}^{(20)}` term during solution of the CPHF equations. * **Type**: :ref:`conv double ` * **Default**: 1e-10 FREEZE_CORE (SAPT) :ref:`apdx:SAPT` |w---w| The scope of core orbitals to freeze in evaluation of SAPT :math:`E_{disp}^{(20)}` and :math:`E_{exch-disp}^{(20)}` terms. Recommended true for all SAPT computations * **Type**: string * **Possible Values**: FALSE, TRUE * **Default**: FALSE INTS_TOLERANCE (SAPT) :ref:`apdx:SAPT` |w---w| Minimum absolute value below which all three-index DF integrals and those contributing to four-index integrals are neglected. The default is conservative, but there isn't much to be gained from loosening it, especially for higher-order SAPT. * **Type**: :ref:`conv double ` * **Default**: 1.0e-12 MAXITER (SAPT) :ref:`apdx:SAPT` |w---w| Maxmum number of CPHF iterations * **Type**: integer * **Default**: 50 MAX_CCD_DIISVECS (SAPT) :ref:`apdx:SAPT` |w---w| Maximum number of vectors used in CCD-DIIS * **Type**: integer * **Default**: 10 MIN_CCD_DIISVECS (SAPT) :ref:`apdx:SAPT` |w---w| Minimumnumber of vectors used in CCD-DIIS * **Type**: integer * **Default**: 4 NAT_ORBS (SAPT) :ref:`apdx:SAPT` |w---w| Do natural orbitals to speed up evaluation of the triples contribution to dispersion by truncating the virtual orbital space? Recommended true for all SAPT computations. * **Type**: :ref:`boolean ` * **Default**: false NAT_ORBS_T2 (SAPT) :ref:`apdx:SAPT` |w---w| Do use MP2 natural orbital approximations for the :math:`v^4` block of two-electron integrals in the evaluation of second-order T2 amplitudes? This approximation is promising for accuracy and computational savings, but it has not been rigorously tested. * **Type**: :ref:`boolean ` * **Default**: false NO_RESPONSE (SAPT) :ref:`apdx:SAPT` |w---w| Don't solve the CPHF equations? Evaluate :math:`E_{ind}^{(20)}` and :math:`E_{exch-ind}^{(20)}` instead of their response-including coupterparts. Only turn on this option if the induction energy is not going to be used. * **Type**: :ref:`boolean ` * **Default**: false OCC_TOLERANCE (SAPT) :ref:`apdx:SAPT` |w---w| Minimum occupation (eigenvalues of the MP2 OPDM) below which virtual natural orbitals are discarded for evaluating the triples contribution to dispersion. * **Type**: :ref:`conv double ` * **Default**: 1.0e-6 PRINT (SAPT) :ref:`apdx:SAPT` |w---w| The amount of information to print to the output file for the sapt module. For 0, only the header and final results are printed. For 1, (recommended for large calculations) some intermediate quantities are also printed. * **Type**: integer * **Default**: 1 SAPT_LEVEL (SAPT) :ref:`apdx:SAPT` |w---w| The level of theory for SAPT * **Type**: string * **Possible Values**: SAPT0, SAPT2, SAPT2+, SAPT2+3 * **Default**: SAPT0 SAPT_MEM_CHECK (SAPT) :ref:`apdx:SAPT` |w---w| Do force SAPT2 and higher to die if it thinks there isn't enough memory? Turning this off is ill-advised. * **Type**: :ref:`boolean ` * **Default**: true SAPT_MEM_SAFETY (SAPT) :ref:`apdx:SAPT` |w---w| Memory safety * **Type**: double * **Default**: 0.9 SAPT_OS_SCALE (SAPT) :ref:`apdx:SAPT` |w---w| The scale factor used for opposite-spin pairs in SCS computations. SS/OS decomposition performed for :math:`E_{disp}^{(20)}` and :math:`E_{exch-disp}^{(20)}` terms. * **Type**: double * **Default**: 6.0/5.0 SAPT_SS_SCALE (SAPT) :ref:`apdx:SAPT` |w---w| The scale factor used for same-spin pairs in SCS computations. SS/OS decomposition performed for :math:`E_{disp}^{(20)}` and :math:`E_{exch-disp}^{(20)}` terms. * **Type**: double * **Default**: 1.0/3.0 BASIS (SCF) :ref:`apdx:SCF` |w---w| Primary basis set * **Type**: string * **Possible Values**: :ref:`basis string ` * **Default**: No Default DF_BASIS_SCF (SCF) :ref:`apdx:SCF` |w---w| Auxiliary basis set for SCF density fitting computations. :ref:`Defaults ` to a JKFIT basis. * **Type**: string * **Possible Values**: :ref:`basis string ` * **Default**: No Default DF_SCF_GUESS (SCF) :ref:`apdx:SCF` |w---w| Use DF integrals tech to converge the SCF before switching to a conventional tech * **Type**: :ref:`boolean ` * **Default**: true GUESS (SCF) :ref:`apdx:SCF` |w---w| The type of guess orbitals. Defaults to CORE except for geometry optimizations, in which case READ becomes the default after the first geometry step. * **Type**: string * **Possible Values**: CORE, GWH, SAD, READ * **Default**: CORE INTS_TOLERANCE (SCF) :ref:`apdx:SCF` |w---w| Minimum absolute value below which TEI are neglected. * **Type**: :ref:`conv double ` * **Default**: 0.0 MOLDEN_WRITE (SCF) :ref:`apdx:SCF` |w---w| Do write a MOLDEN output file? If so, the filename will end in .molden, and the prefix is determined by |globals__writer_file_label| (if set), or else by the name of the output file plus the name of the current molecule. * **Type**: :ref:`boolean ` * **Default**: false PRINT_BASIS (SCF) :ref:`apdx:SCF` |w---w| Flag to print the basis set. * **Type**: :ref:`boolean ` * **Default**: false PRINT_MOS (SCF) :ref:`apdx:SCF` |w---w| Flag to print the molecular orbitals. * **Type**: :ref:`boolean ` * **Default**: false REFERENCE (SCF) :ref:`apdx:SCF` |w---w| Reference wavefunction type * **Type**: string * **Possible Values**: RHF, ROHF, UHF, CUHF, RKS, UKS * **Default**: RHF SAVE_JK (SCF) :ref:`apdx:SCF` |w---w| Keep JK object for later use? * **Type**: :ref:`boolean ` * **Default**: false SCF_MEM_SAFETY_FACTOR (SCF) :ref:`apdx:SCF` |w---w| Memory safety factor for allocating JK * **Type**: double * **Default**: 0.75 SCF_TYPE (SCF) :ref:`apdx:SCF` |w---w| What algorithm to use for the SCF computation. See Table :ref:`SCF Convergence & Algorithm ` for default algorithm for different calculation types. * **Type**: string * **Possible Values**: DIRECT, DF, PK, OUT\_OF\_CORE * **Default**: PK S_ORTHOGONALIZATION (SCF) :ref:`apdx:SCF` |w---w| SO orthogonalization: symmetric or canonical? * **Type**: string * **Possible Values**: SYMMETRIC, CANONICAL * **Default**: SYMMETRIC S_TOLERANCE (SCF) :ref:`apdx:SCF` |w---w| Minimum S matrix eigenvalue to be used before compensating for linear dependencies. * **Type**: :ref:`conv double ` * **Default**: 1e-7 BASIS_GUESS (SCF) :ref:`apdx:SCF` |w---w| Accelerate convergence by performing a preliminary scf with this small basis set followed by projection into the full target basis. A value of ``TRUE`` turns on projection using the 3-21G small basis set. * **Type**: string * **Default**: FALSE DAMPING_CONVERGENCE (SCF) :ref:`apdx:SCF` |w---w| The density convergence threshold after which damping is no longer performed, if it is enabled. It is recommended to leave damping on until convergence, which is the default. * **Type**: :ref:`conv double ` * **Default**: 1.0e-18 DAMPING_PERCENTAGE (SCF) :ref:`apdx:SCF` |w---w| The amount (percentage) of damping to apply to the early density updates. 0 will result in a full update, 100 will completely stall the update. A value around 20 (which corresponds to 20\% of the previous iteration's density being mixed into the current density) could help to solve problems with oscillatory convergence. * **Type**: double * **Default**: 100.0 DF_BASIS_GUESS (SCF) :ref:`apdx:SCF` |w---w| When |scf__basis_guess| is active, run the preliminary scf in density-fitted mode with this as fitting basis for the small basis set. A value of ``TRUE`` turns on density fitting with the cc-pVDZ-RI basis set (when available for all elements). * **Type**: string * **Possible Values**: :ref:`basis string ` * **Default**: FALSE DIIS (SCF) :ref:`apdx:SCF` |w---w| Do use DIIS extrapolation to accelerate convergence? * **Type**: :ref:`boolean ` * **Default**: true DIIS_MAX_VECS (SCF) :ref:`apdx:SCF` |w---w| Maximum number of error vectors stored for DIIS extrapolation * **Type**: integer * **Default**: 10 DIIS_MIN_VECS (SCF) :ref:`apdx:SCF` |w---w| Minimum number of error vectors stored for DIIS extrapolation * **Type**: integer * **Default**: 2 DIIS_START (SCF) :ref:`apdx:SCF` |w---w| The minimum iteration to start storing DIIS vectors * **Type**: integer * **Default**: 1 D_CONVERGENCE (SCF) :ref:`apdx:SCF` |w---w| Convergence criterion for SCF density, which is defined as the RMS value of the orbital gradient. See Table :ref:`SCF Convergence & Algorithm ` for default convergence criteria for different calculation types. * **Type**: :ref:`conv double ` * **Default**: 1e-8 E_CONVERGENCE (SCF) :ref:`apdx:SCF` |w---w| Convergence criterion for SCF energy. See Table :ref:`SCF Convergence & Algorithm ` for default convergence criteria for different calculation types. * **Type**: :ref:`conv double ` * **Default**: 1e-8 FAIL_ON_MAXITER (SCF) :ref:`apdx:SCF` |w---w| Fail if we reach maxiter without converging? * **Type**: :ref:`boolean ` * **Default**: true MAXITER (SCF) :ref:`apdx:SCF` |w---w| Maximum number of iterations * **Type**: integer * **Default**: 100 MOM_OCC (SCF) :ref:`apdx:SCF` |w---w| The absolute indices of orbitals to excite from in MOM (+/- for alpha/beta) * **Type**: array * **Default**: No Default MOM_START (SCF) :ref:`apdx:SCF` |w---w| The iteration to start MOM on (or 0 for no MOM) * **Type**: integer * **Default**: 0 MOM_VIR (SCF) :ref:`apdx:SCF` |w---w| The absolute indices of orbitals to excite to in MOM (+/- for alpha/beta) * **Type**: array * **Default**: No Default STABILITY_ANALYSIS (SCF) :ref:`apdx:SCF` |w---w| Whether to perform stability analysis after convergence. NONE prevents analysis being performed. CHECK will print out the analysis of the wavefunction stability at the end of the computation. FOLLOW will perform the analysis and, if a totally symmetric instability is found, will attemp to follow the eigenvector and re-run the computations to find a stable solution. * **Type**: string * **Possible Values**: NONE, CHECK, FOLLOW * **Default**: NONE FRAC_DIIS (SCF) :ref:`apdx:SCF` |w---w| Do use DIIS extrapolation to accelerate convergence in frac? * **Type**: :ref:`boolean ` * **Default**: true FRAC_LOAD (SCF) :ref:`apdx:SCF` |w---w| Do recompute guess from stored orbitals? * **Type**: :ref:`boolean ` * **Default**: false FRAC_OCC (SCF) :ref:`apdx:SCF` |w---w| The absolute indices of occupied orbitals to fractionally occupy (+/- for alpha/beta) * **Type**: array * **Default**: No Default FRAC_RENORMALIZE (SCF) :ref:`apdx:SCF` |w---w| Do renormalize C matrices prior to writing to checkpoint? * **Type**: :ref:`boolean ` * **Default**: true FRAC_START (SCF) :ref:`apdx:SCF` |w---w| The iteration to start fractionally occupying orbitals (or 0 for no fractional occupation) * **Type**: integer * **Default**: 0 FRAC_VAL (SCF) :ref:`apdx:SCF` |w---w| The occupations of the orbital indices specified above (\ :math:`0.0\ge occ \ge 1.0`\ ) * **Type**: array * **Default**: No Default EXTERN (SCF) :ref:`apdx:SCF` |w---w| An ExternalPotential (built by Python or NULL/None) * **Type**: python * **Default**: No Default ONEPOT_GRID_READ (SCF) :ref:`apdx:SCF` |w---w| Read an external potential from the .dx file? * **Type**: :ref:`boolean ` * **Default**: false PERTURB_H (SCF) :ref:`apdx:SCF` |w---w| Do perturb the Hamiltonian? * **Type**: :ref:`boolean ` * **Default**: false PERTURB_MAGNITUDE (SCF) :ref:`apdx:SCF` |w---w| Size of the perturbation (applies only to dipole perturbations) * **Type**: double * **Default**: 0.0 PERTURB_WITH (SCF) :ref:`apdx:SCF` |w---w| The operator used to perturb the Hamiltonian, if requested * **Type**: string * **Possible Values**: DIPOLE\_X, DIPOLE\_Y, DIPOLE\_Z, EMBPOT, SPHERE, DX * **Default**: DIPOLE\_X PHI_POINTS (SCF) :ref:`apdx:SCF` |w---w| Number of azimuthal grid points for sphereical potential integration * **Type**: integer * **Default**: 360 RADIUS (SCF) :ref:`apdx:SCF` |w---w| Radius (bohr) of a hard-sphere external potential * **Type**: double * **Default**: 10.0 R_POINTS (SCF) :ref:`apdx:SCF` |w---w| Number of radial grid points for sphereical potential integration * **Type**: integer * **Default**: 100 THETA_POINTS (SCF) :ref:`apdx:SCF` |w---w| Number of colatitude grid points for sphereical potential integration * **Type**: integer * **Default**: 360 THICKNESS (SCF) :ref:`apdx:SCF` |w---w| Thickness (bohr) of a hard-sphere external potential * **Type**: double * **Default**: 20.0 DF_INTS_NUM_THREADS (SCF) :ref:`apdx:SCF` |w---w| Number of threads for integrals (may be turned down if memory is an issue). 0 is blank * **Type**: integer * **Default**: 0 SAD_D_CONVERGENCE (SCF) :ref:`apdx:SCF` |w---w| Convergence criterion for SCF density in SAD Guess. * **Type**: :ref:`conv double ` * **Default**: 1e-5 SAD_E_CONVERGENCE (SCF) :ref:`apdx:SCF` |w---w| Convergence criterion for SCF energy in SAD Guess. * **Type**: :ref:`conv double ` * **Default**: 1e-5 DFT_ALPHA (SCF) :ref:`apdx:SCF` |w---w| The DFT Exact-exchange parameter * **Type**: double * **Default**: 0.0 DFT_BASIS_TOLERANCE (SCF) :ref:`apdx:SCF` |w---w| DFT basis cutoff. * **Type**: :ref:`conv double ` * **Default**: 1.0e-12 DFT_BS_RADIUS_ALPHA (SCF) :ref:`apdx:SCF` |w---w| Factor for effective BS radius in radial grid. * **Type**: double * **Default**: 1.0 DFT_CUSTOM_FUNCTIONAL (SCF) :ref:`apdx:SCF` |w---w| A custom DFT functional object (built by Python or NULL/None) * **Type**: python * **Default**: No Default DFT_DISPERSION_PARAMETERS (SCF) :ref:`apdx:SCF` |w---w| Parameters defining the dispersion correction. See Table :ref:`-D Functionals ` for default values and Table :ref:`Dispersion Corrections ` for the order in which parameters are to be specified in this array option. * **Type**: array * **Default**: No Default DFT_FUNCTIONAL (SCF) :ref:`apdx:SCF` |w---w| The DFT combined functional name, e.g. B3LYP, or GEN to use a python reference to a custom functional specified by DFT_CUSTOM_FUNCTIONAL. * **Type**: string * **Default**: No Default DFT_NUCLEAR_SCHEME (SCF) :ref:`apdx:SCF` |w---w| Nuclear Scheme. * **Type**: string * **Possible Values**: TREUTLER, BECKE, NAIVE, STRATMANN * **Default**: TREUTLER DFT_OMEGA (SCF) :ref:`apdx:SCF` |w---w| The DFT Range-separation parameter * **Type**: double * **Default**: 0.0 DFT_RADIAL_POINTS (SCF) :ref:`apdx:SCF` |w---w| Number of radial points. * **Type**: integer * **Default**: 75 DFT_RADIAL_SCHEME (SCF) :ref:`apdx:SCF` |w---w| Radial Scheme. * **Type**: string * **Possible Values**: TREUTLER, BECKE, MULTIEXP, EM, MURA * **Default**: TREUTLER DFT_SPHERICAL_POINTS (SCF) :ref:`apdx:SCF` |w---w| Number of spherical points (A :ref:`Lebedev Points ` number). * **Type**: integer * **Default**: 302 DFT_SPHERICAL_SCHEME (SCF) :ref:`apdx:SCF` |w---w| Spherical Scheme. * **Type**: string * **Possible Values**: LEBEDEV * **Default**: LEBEDEV CACHELEVEL (STABILITY) :ref:`apdx:STABILITY` |w---w| * **Type**: integer * **Default**: 2 FOLLOW (STABILITY) :ref:`apdx:STABILITY` |w---w| Do follow the most negative eigenvalue of the Hessian towards a lower energy HF solution? Follow a UHF :math:`\rightarrow` UHF instability of same symmetry? * **Type**: :ref:`boolean ` * **Default**: false NUM_VECS_PRINT (STABILITY) :ref:`apdx:STABILITY` |w---w| Number of lowest MO Hessian eigenvalues to print * **Type**: integer * **Default**: 0 REFERENCE (STABILITY) :ref:`apdx:STABILITY` |w---w| Reference wavefunction type * **Type**: string * **Possible Values**: RHF, UHF, ROHF * **Default**: RHF ROTATION_SCHEME (STABILITY) :ref:`apdx:STABILITY` |w---w| Method for following eigenvectors, either 0 by angles or 1 by antisymmetric matrix. * **Type**: integer * **Default**: 0 SCALE (STABILITY) :ref:`apdx:STABILITY` |w---w| Scale factor (between 0 and 1) for orbital rotation step * **Type**: double * **Default**: 0.5 P (THERMO) :ref:`apdx:THERMO` |w---w| Pressure in Pascal for thermodynamic analysis. * **Type**: double * **Default**: 101325 T (THERMO) :ref:`apdx:THERMO` |w---w| Temperature in Kelvin for thermodynamic analysis. * **Type**: double * **Default**: 298.15 AA_M_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| MO basis (PQ|RS) type two-electron integrals file * **Type**: integer * **Default**: PSIF\_MO\_AA\_TEI AB_M_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| MO basis (PQ|rs) type two-electron integrals file * **Type**: integer * **Default**: PSIF\_MO\_AB\_TEI AO_BASIS (TRANSQT) :ref:`apdx:TRANSQT` |w---w| The algorithm to use for the :math:`\left` terms * **Type**: string * **Possible Values**: NONE, DISK, DIRECT * **Default**: NONE BB_M_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| MO basis (pq|rs) type two-electron integrals file * **Type**: integer * **Default**: PSIF\_MO\_BB\_TEI CHECK_C_ORTHONORM (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do check MO orthogonality condition? * **Type**: :ref:`boolean ` * **Default**: false DELETE_AO (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do delete AO integral files? * **Type**: :ref:`boolean ` * **Default**: true DELETE_RESTR_DOCC (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do delete restricted doubly occupieds? * **Type**: :ref:`boolean ` * **Default**: true DELETE_TPDM (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do delete TPDM file? * **Type**: :ref:`boolean ` * **Default**: true DO_ALL_TEI (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do transform all TEIs * **Type**: :ref:`boolean ` * **Default**: false FIRST_TMP_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| First temporary file * **Type**: integer * **Default**: 150 FZC_A_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Alpha-spin frozen-core file * **Type**: integer * **Default**: PSIF\_OEI FZC_B_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Beta-spin frozen-core file * **Type**: integer * **Default**: PSIF\_OEI FZC_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Frozen-core file * **Type**: integer * **Default**: PSIF\_OEI INTS_TOLERANCE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Minimum absolute value below which integrals are neglected. * **Type**: :ref:`conv double ` * **Default**: 1e-14 IVO (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do form improved virtual orbitals (IVO)? * **Type**: :ref:`boolean ` * **Default**: false J_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Half-transformed integrals * **Type**: integer * **Default**: 91 KEEP_J (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do keep half-transformed integrals? * **Type**: :ref:`boolean ` * **Default**: false KEEP_PRESORT (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do keep presort file? * **Type**: :ref:`boolean ` * **Default**: false LAGRAN_DOUBLE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do multiply the MO-lagrangian by 2.0? * **Type**: :ref:`boolean ` * **Default**: false LAGRAN_HALVE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do divide the MO-lagrangian by 2.0? * **Type**: :ref:`boolean ` * **Default**: false LAG_IN_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| MO-basis MO-lagrangian file * **Type**: integer * **Default**: PSIF\_MO\_LAG MAX_BUCKETS (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Maximum buckets * **Type**: integer * **Default**: 499 MODE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| The way of transformation, from ao basis to mo basis or vice versa * **Type**: string * **Possible Values**: TO\_MO, TO\_AO * **Default**: TO\_MO MOORDER (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Numbering of MOs for reordering requests? * **Type**: array * **Default**: No Default MP2R12A (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Transformations for explicitly-correlated MP2 methods * **Type**: string * **Possible Values**: MP2R12AERI, MP2R12AR12, MP2R12AR12T1 * **Default**: MP2R12AERI M_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Output integrals file * **Type**: integer * **Default**: 0 OEI_A_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Alpha-spin one-electron parameters file * **Type**: integer * **Default**: PSIF\_OEI OEI_B_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Beta-spin one-electron parameters file * **Type**: integer * **Default**: PSIF\_OEI OEI_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| One-electron parameters file * **Type**: integer * **Default**: PSIF\_OEI OPDM_IN_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| MO-basis one-particle density matrix file * **Type**: integer * **Default**: PSIF\_MO\_OPDM OPDM_OUT_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| AO-basis one-particle density matrix file * **Type**: integer * **Default**: PSIF\_AO\_OPDM PITZER (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do use Pitzer ordering? * **Type**: :ref:`boolean ` * **Default**: false PRESORT_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| SO-basis presort file * **Type**: integer * **Default**: PSIF\_SO\_PRESORT PRINT_LVL (TRANSQT) :ref:`apdx:TRANSQT` |w---w| The amount of information to print to the output file. 1 prints basic information, and higher levels print more information. A value of 5 will print very large amounts of debugging information. * **Type**: integer * **Default**: 1 PRINT_MOS (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do print MOs? * **Type**: :ref:`boolean ` * **Default**: false PRINT_OE_INTEGRALS (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do print one-electron integrals? * **Type**: :ref:`boolean ` * **Default**: false PRINT_REORDER (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do print reordered MOs? * **Type**: :ref:`boolean ` * **Default**: false PRINT_SORTED_OE_INTS (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do print sorted one-electron integrals? * **Type**: :ref:`boolean ` * **Default**: false PRINT_SORTED_TE_INTS (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do print sorted two-electron integrals (TEIs)? * **Type**: :ref:`boolean ` * **Default**: false PRINT_TE_INTEGRALS (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do print two-electron integrals? * **Type**: :ref:`boolean ` * **Default**: false PSIMRCC (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do specific arrangements for PSIMRCC? * **Type**: :ref:`boolean ` * **Default**: false QRHF (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do form quasi RHF (QRHF) orbitals? * **Type**: :ref:`boolean ` * **Default**: false REFERENCE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Reference wavefunction type * **Type**: string * **Default**: RHF REORDER (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do reorder MOs? * **Type**: :ref:`boolean ` * **Default**: false RESTRICTED_DOCC (TRANSQT) :ref:`apdx:TRANSQT` |w---w| An array giving the number of restricted doubly-occupied orbitals per irrep (not excited in CI wavefunctions, but orbitals can be optimized in MCSCF) * **Type**: array * **Default**: No Default RESTRICTED_UOCC (TRANSQT) :ref:`apdx:TRANSQT` |w---w| An array giving the number of restricted unoccupied orbitals per irrep (not occupied in CI wavefunctions, but orbitals can be optimized in MCSCF) * **Type**: array * **Default**: No Default SORTED_TEI_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| MO-basis sorted two-electron integrals file * **Type**: integer * **Default**: PSIF\_MO\_TEI SO_S_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| SO basis overlap matrix file * **Type**: integer * **Default**: PSIF\_OEI SO_TEI_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| SO basis two-electron integrals file * **Type**: integer * **Default**: PSIF\_SO\_TEI SO_T_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| SO basis kinetic energy matrix file * **Type**: integer * **Default**: PSIF\_OEI SO_V_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| SO basis potential energy matrix file * **Type**: integer * **Default**: PSIF\_OEI TPDM_ADD_REF (TRANSQT) :ref:`apdx:TRANSQT` |w---w| Do add reference contribution to TPDM? * **Type**: :ref:`boolean ` * **Default**: false TPDM_FILE (TRANSQT) :ref:`apdx:TRANSQT` |w---w| MO-basis two-particle density matrix file * **Type**: integer * **Default**: PSIF\_MO\_TPDM AO_BASIS (TRANSQT2) :ref:`apdx:TRANSQT2` |w---w| The algorithm to use for the :math:`\left` terms * **Type**: string * **Possible Values**: NONE, DISK, DIRECT * **Default**: NONE DELETE_TEI (TRANSQT2) :ref:`apdx:TRANSQT2` |w---w| Boolean to delete the SO-basis two-electron integral file after the transformation * **Type**: :ref:`boolean ` * **Default**: true INTS_TOLERANCE (TRANSQT2) :ref:`apdx:TRANSQT2` |w---w| Minimum absolute value below which integrals are neglected. * **Type**: :ref:`conv double ` * **Default**: 1e-14 PRINT_TEI (TRANSQT2) :ref:`apdx:TRANSQT2` |w---w| Do print two-electron integrals (TEIs)? * **Type**: :ref:`boolean ` * **Default**: false REFERENCE (TRANSQT2) :ref:`apdx:TRANSQT2` |w---w| Reference wavefunction type * **Type**: string * **Default**: RHF SEMICANONICAL (TRANSQT2) :ref:`apdx:TRANSQT2` |w---w| Convert ROHF MOs to semicanonical MOs * **Type**: :ref:`boolean ` * **Default**: true DEBUG (GLOBALS) :ref:`apdx:GLOBALS` **(Expert)** |w---w| The amount of information to print to the output file * **Type**: integer * **Default**: 0 DERTYPE (GLOBALS) :ref:`apdx:GLOBALS` **(Expert)** |w---w| Derivative level * **Type**: string * **Possible Values**: NONE, FIRST, SECOND, RESPONSE * **Default**: NONE DIE_IF_NOT_CONVERGED (GLOBALS) :ref:`apdx:GLOBALS` **(Expert)** |w---w| PSI4 dies if energy does not converge. * **Type**: :ref:`boolean ` * **Default**: true MAT_NUM_COLUMN_PRINT (GLOBALS) :ref:`apdx:GLOBALS` **(Expert)** |w---w| Number of columns to print in calls to ``Matrix::print_mat``. * **Type**: integer * **Default**: 5 WFN (GLOBALS) :ref:`apdx:GLOBALS` **(Expert)** |w---w| Wavefunction type * **Type**: string * **Default**: SCF AEL (CCDENSITY) :ref:`apdx:CCDENSITY` **(Expert)** |w---w| Do compute the approximate excitation level? See Stanton and Bartlett, JCP, 98, 1993, 7034. * **Type**: :ref:`boolean ` * **Default**: false WFN (CCDENSITY) :ref:`apdx:CCDENSITY` **(Expert)** |w---w| Wavefunction type * **Type**: string * **Default**: SCF XI_CONNECT (CCDENSITY) :ref:`apdx:CCDENSITY` **(Expert)** |w---w| Do require :math:`\bar{H}` and :math:`R` to be connected? * **Type**: :ref:`boolean ` * **Default**: false AO_BASIS (CCENERGY) :ref:`apdx:CCENERGY` **(Expert)** |w---w| The algorithm to use for the :math:`\left` terms If AO_BASIS is ``NONE``, the MO-basis integrals will be used; if AO_BASIS is ``DISK``, the AO-basis integrals stored on disk will be used; if AO_BASIS is ``DIRECT``, the AO-basis integrals will be computed on the fly as necessary. NB: The ``DIRECT`` option is not fully implemented and should only be used by experts. Default is NONE. Note: The developers recommend use of this keyword only as a last resort because it significantly slows the calculation. The current algorithms for handling the MO-basis four-virtual-index integrals have been significantly improved and are preferable to the AO-based approach. * **Type**: string * **Possible Values**: NONE, DISK, DIRECT * **Default**: NONE FORCE_RESTART (CCENERGY) :ref:`apdx:CCENERGY` **(Expert)** |w---w| Do restart the coupled-cluster iterations even if MO phases are screwed up? * **Type**: :ref:`boolean ` * **Default**: false WFN (CCENERGY) :ref:`apdx:CCENERGY` **(Expert)** |w---w| Wavefunction type * **Type**: string * **Possible Values**: CCSD, CCSD\_T, EOM\_CCSD, LEOM\_CCSD, BCCD, BCCD\_T, CC2, CC3, EOM\_CC2, EOM\_CC3, CCSD\_MVD * **Default**: NONE EXCITATION_RANGE (CCEOM) :ref:`apdx:CCEOM` **(Expert)** |w---w| The depth into the occupied and valence spaces from which one-electron excitations are seeded into the Davidson guess to the CIS (the default of 2 includes all single excitations between HOMO-1, HOMO, LUMO, and LUMO+1). This CIS is in turn the Davidson guess to the EOM-CC. Expand to capture more exotic excited states in the EOM-CC calculation * **Type**: integer * **Default**: 2 WFN (CCEOM) :ref:`apdx:CCEOM` **(Expert)** |w---w| Wavefunction type * **Type**: string * **Possible Values**: EOM\_CCSD, EOM\_CC2, EOM\_CC3 * **Default**: EOM\_CCSD WFN (CCHBAR) :ref:`apdx:CCHBAR` **(Expert)** |w---w| Wavefunction type * **Type**: string * **Default**: SCF JOBTYPE (CCLAMBDA) :ref:`apdx:CCLAMBDA` **(Expert)** |w---w| Type of job being performed * **Type**: string * **Default**: No Default WFN (CCLAMBDA) :ref:`apdx:CCLAMBDA` **(Expert)** |w---w| Wavefunction type * **Type**: string * **Default**: SCF WFN (CCRESPONSE) :ref:`apdx:CCRESPONSE` **(Expert)** |w---w| Wavefunction type * **Type**: string * **Default**: SCF WFN (CCSORT) :ref:`apdx:CCSORT` **(Expert)** |w---w| Wavefunction type * **Type**: string * **Default**: No Default WFN (CCTRIPLES) :ref:`apdx:CCTRIPLES` **(Expert)** |w---w| Wavefunction type * **Type**: string * **Default**: SCF WFN (CIS) :ref:`apdx:CIS` **(Expert)** |w---w| Wavefunction type * **Type**: string * **Possible Values**: CCSD, CCSD\_T, EOM\_CCSD, CIS * **Default**: CIS WFN (CLAG) :ref:`apdx:CLAG` **(Expert)** |w---w| Wavefunction type * **Type**: string * **Default**: NONE CACHELEVEL (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| Controls how to cache quantities within the DPD library * **Type**: integer * **Default**: 2 DAMPING_PERCENTAGE (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| The amount (percentage) of damping to apply to the orbital update procedure: 0 will result in a full update, 100 will completely stall the update. A value around 20 (which corresponds to 20\% of the previous iteration's density being mixed into the current iteration) can help in cases where oscillatory convergence is observed. * **Type**: double * **Default**: 0.0 DCFT_GUESS (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| Whether to read the orbitals from a previous computation, or to compute an MP2 guess * **Type**: string * **Possible Values**: CC, BCC, MP2 * **Default**: MP2 DIIS_MAX_VECS (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| Maximum number of error vectors stored for DIIS extrapolation * **Type**: integer * **Default**: 6 DIIS_MIN_VECS (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| Minimum number of error vectors stored for DIIS extrapolation * **Type**: integer * **Default**: 3 IGNORE_TAU (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| Controls whether to ignore terms containing non-idempotent contribution to OPDM or not (for debug puproses only). For practical applications only the default must be used * **Type**: :ref:`boolean ` * **Default**: false INTS_TOLERANCE (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| Minimum absolute value below which integrals are neglected * **Type**: :ref:`conv double ` * **Default**: 1e-14 LOCK_OCC (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| Controls whether to force the occupation to be that of the SCF guess. For practical applications only the default must be used * **Type**: :ref:`boolean ` * **Default**: true MO_RELAX (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| Controls whether to relax the orbitals during the energy computation or not (for debug puproses only). For practical applications only the default must be used * **Type**: :ref:`boolean ` * **Default**: true RELAX_GUESS_ORBITALS (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| Controls whether to relax the guess orbitals by taking the guess density cumulant and performing orbital update on the first macroiteration (for ALOGRITHM = TWOSTEP only) * **Type**: :ref:`boolean ` * **Default**: false RELAX_TAU (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| Controls whether to relax tau during the cumulant updates or not * **Type**: :ref:`boolean ` * **Default**: true STABILITY_ADD_VECTORS (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| The number of vectors that can be added simultaneously into the subspace for Davidson's diagonalization in stability check * **Type**: integer * **Default**: 20 STABILITY_AUGMENT_SPACE_TOL (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| The value of the rms of the residual in Schmidt orthogonalization which is used as a threshold for augmenting the vector subspace in stability check * **Type**: :ref:`conv double ` * **Default**: 0.1 STABILITY_CHECK (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| Performs stability analysis of the DCFT energy * **Type**: :ref:`boolean ` * **Default**: false STABILITY_CONVERGENCE (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| Controls the convergence of the Davidson's diagonalization in stability check * **Type**: :ref:`conv double ` * **Default**: 1e-4 STABILITY_MAX_SPACE_SIZE (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| The maximum size of the subspace for the stability check. The program will terminate if this parameter is exceeded and the convergence (STABILITY_CONVERGENCE) is not satisfied * **Type**: integer * **Default**: 200 STABILITY_N_EIGENVALUES (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| The number of Hessian eigenvalues computed during the stability check * **Type**: integer * **Default**: 3 STABILITY_N_GUESS_VECTORS (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| The number of guess vectors used for Davidson's diagonalization in stability check * **Type**: integer * **Default**: 20 TIKHONOW_OMEGA (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| The shift applied to the denominator in the density cumulant update iterations * **Type**: double * **Default**: 0.0 TPDM (DCFT) :ref:`apdx:DCFT` **(Expert)** |w---w| Controls whether to compute unrelaxed two-particle density matrix at the end of the energy computation * **Type**: :ref:`boolean ` * **Default**: false SIGMA_OVERLAP (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do print the sigma overlap matrix? Not generally useful. * **Type**: :ref:`boolean ` * **Default**: false WFN (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Wavefunction type. This should be set automatically from the calling Psithon function. * **Type**: string * **Possible Values**: DETCI, CI, ZAPTN, DETCAS, CASSCF, RASSCF * **Default**: DETCI EX_ALLOW (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| An array of length |detci__ex_level| specifying whether each excitation type (S,D,T, etc.) is allowed (1 is allowed, 0 is disallowed). Used to specify non-standard CI spaces such as CIST. * **Type**: array * **Default**: No Default MIXED (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do allow "mixed" RAS II/RAS III excitations into the CI space? If FALSE, then if there are any electrons in RAS III, then the number of holes in RAS I cannot exceed the given excitation level |detci__ex_level|. * **Type**: :ref:`boolean ` * **Default**: true MIXED4 (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do allow "mixed" excitations involving RAS IV into the CI space. Useful to specify a split-virtual CISD[TQ] computation. If FALSE, then if there are any electrons in RAS IV, then the number of holes in RAS I cannot exceed the given excitation level |detci__ex_level|. * **Type**: :ref:`boolean ` * **Default**: true R4S (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do restrict strings with :math:`e-` in RAS IV? Useful to reduce the number of strings required if MIXED4=true, as in a split-virutal CISD[TQ] computation. If more than one electron is in RAS IV, then the holes in RAS I cannot exceed the number of particles in RAS III + RAS IV (i.e., |detci__ex_level|), or else the string is discarded. * **Type**: :ref:`boolean ` * **Default**: false RAS1 (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| An array giving the number of orbitals per irrep for RAS1 * **Type**: array * **Default**: No Default RAS2 (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| An array giving the number of orbitals per irrep for RAS2 * **Type**: array * **Default**: No Default RAS3 (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| An array giving the number of orbitals per irrep for RAS3 * **Type**: array * **Default**: No Default RAS4 (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| An array giving the number of orbitals per irrep for RAS4 * **Type**: array * **Default**: No Default SF_RESTRICT (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do eliminate determinants not valid for spin-complete spin-flip CI's? [see J. S. Sears et al, J. Chem. Phys. 118, 9084-9094 (2003)] * **Type**: :ref:`boolean ` * **Default**: false H0_BLOCKSIZE (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| This parameter specifies the size of the H0 block of the Hamiltonian which is solved exactly. The n determinants with the lowest SCF energy are selected, and a submatrix of the Hamiltonian is formed using these determinants. This submatrix is used to accelerate convergence of the CI iterations in the OLSEN and MITRUSHENKOV iteration schemes, and also to find a good starting guess for the SEM method if |detci__guess_vector| is ``H0_BLOCK``. Defaults to 400. Note that the program may change the given size for Ms=0 cases (|detci__ms0| is TRUE) if it determines that the H0 block includes only one member of a pair of determinants related by time reversal symmetry. For very small block sizes, this could conceivably eliminate the entire H0 block; the program should print warnings if this occurs. * **Type**: integer * **Default**: 400 H0_BLOCK_COUPLING (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do use coupling block in preconditioner? * **Type**: :ref:`boolean ` * **Default**: false H0_BLOCK_COUPLING_SIZE (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Parameters which specifies the size of the coupling block within the generalized davidson preconditioner. * **Type**: integer * **Default**: 0 H0_GUESS_SIZE (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| size of H0 block for initial guess * **Type**: integer * **Default**: 400 HD_AVG (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| How to average H diag energies over spin coupling sets. ``HD_EXACT`` uses the exact diagonal energies which results in expansion vectors which break spin symmetry. ``HD_KAVE`` averages the diagonal energies over a spin-coupling set yielding spin pure expansion vectors. ``ORB_ENER`` employs the sum of orbital energy approximation giving spin pure expansion vectors but usually doubles the number of Davidson iterations. ``EVANGELISTI`` uses the sums and differences of orbital energies with the SCF reference energy to produce spin pure expansion vectors. ``LEININGER`` approximation which subtracts the one-electron contribution from the orbital energies, multiplies by 0.5, and adds the one-electron contribution back in, producing spin pure expansion vectors and developed by Matt Leininger and works as well as ``EVANGELISTI``. * **Type**: string * **Possible Values**: EVANGELISTI, HD\_EXACT, HD\_KAVE, ORB\_ENER, LEININGER, Z\_KAVE * **Default**: EVANGELISTI OPDM_KE (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do compute the kinetic energy contribution from the correlated part of the one-particle density matrix? * **Type**: :ref:`boolean ` * **Default**: false FOLLOW_VECTOR (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| In following a particular root (see |detci__follow_root|), sometimes the root number changes. To follow a root of a particular character, one can specify a list of determinants and their coefficients, and the code will follow the root with the closest overlap. The user specifies arrays containing the absolute alpha string indices (A_i below), absolute beta indices (B_i below), and CI coefficients (C_i below) to form the desired vector. The format is FOLLOW_VECTOR = [ [[A_1, B_1], C_1], [[A_2, B_2], C_2], ...]. * **Type**: array * **Default**: No Default FILTER_GUESS (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do invoke the FILTER_GUESS options that are used to filter out some trial vectors which may not have the appropriate phase convention between two determinants? This is useful to remove, e.g., delta states when a sigma state is desired. The user inputs two determinants (by giving the absolute alpha string number and beta string number for each), and also the desired phase between these two determinants for guesses which are to be kept. FILTER_GUESS = TRUE turns on the filtering routine. Requires additional keywords |detci__filter_guess_det1|, |detci__filter_guess_det2|, and |detci__filter_guess_sign|. * **Type**: :ref:`boolean ` * **Default**: false FILTER_GUESS_DET1 (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Array specifying the absolute alpha string number and beta string number for the first determinant in the filter procedure. (See |detci__filter_guess|). * **Type**: array * **Default**: No Default FILTER_GUESS_DET2 (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Array specifying the absolute alpha string number and beta string number for the second determinant in the filter procedure. (See |detci__filter_guess|). * **Type**: array * **Default**: No Default FILTER_GUESS_SIGN (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| The required phase (1 or -1) between the two determinants specified by |detci__filter_guess_det1| and |detci__filter_guess_det2|. * **Type**: integer * **Default**: 1 FILTER_ZERO_DET (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| If present, the code will try to filter out a particular determinant by setting its CI coefficient to zero. FILTER_ZERO_DET = [alphastr, betastr] specifies the absolute alpha and beta string numbers of the target determinant. This could be useful for trying to exclude states that have a nonzero CI coefficient for the given determinant. However, this option was experimental and may not be effective. * **Type**: array * **Default**: No Default GUESS_VECTOR (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Guess vector type. Accepted values are ``UNIT`` for a unit vector guess (|detci__num_roots| and |detci__num_init_vecs| must both be 1); ``H0_BLOCK`` to use eigenvectors from the H0 BLOCK submatrix (default); ``DFILE`` to use NUM_ROOTS previously converged vectors in the D file; ``IMPORT`` to import a guess previously exported from a CI computation (possibly using a different CI space) * **Type**: string * **Possible Values**: UNIT, H0\_BLOCK, DFILE, IMPORT * **Default**: H0\_BLOCK NUM_INIT_VECS (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| The number of initial vectors to use in the CI iterative procedure. Defaults to the number of roots. * **Type**: integer * **Default**: 0 REFERENCE_SYM (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Irrep for CI vectors; -1 = find automatically. This option allows the user to look for CI vectors of a different irrep than the reference. This probably only makes sense for Full CI, and it would probably not work with unit vector guesses. Numbering starts from zero for the totally-symmetric irrep. * **Type**: integer * **Default**: -1 HD_OTF (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do compute the diagonal elements of the Hamiltonian matrix on-the-fly? Otherwise, a diagonal element vector is written to a separate file on disk. * **Type**: :ref:`boolean ` * **Default**: true NO_DFILE (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do use the last vector space in the BVEC file to write scratch DVEC rather than using a separate DVEC file? (Only possible if |detci__num_roots| = 1.) * **Type**: :ref:`boolean ` * **Default**: false MPN_ORDER_SAVE (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| If 0, save the MPn energy; if 1, save the MP(2n-1) energy (if available from |detci__mpn_wigner| = true); if 2, save the MP(2n-2) energy (if available from |detci__mpn_wigner| = true). * **Type**: integer * **Default**: 0 MPN_SCHMIDT (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do employ an orthonormal vector space rather than storing the kth order wavefunction? * **Type**: :ref:`boolean ` * **Default**: false MPN_WIGNER (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do use Wigner formulas in the :math:`E_{text{mp}n}` series? * **Type**: :ref:`boolean ` * **Default**: true PERTURB_MAGNITUDE (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| The magnitude of perturbation :math:`z` in :math:`H = H_0 + z H_1` * **Type**: double * **Default**: 1.0 CC_FIX_EXTERNAL (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do fix amplitudes involving RAS I or RAS IV? Useful in mixed MP2-CC methods. * **Type**: :ref:`boolean ` * **Default**: false CC_FIX_EXTERNAL_MIN (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Number of external indices before amplitude gets fixed by |detci__cc_fix_external|. Experimental. * **Type**: integer * **Default**: 1 CC_MACRO (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| CC_MACRO = [ [ex_lvl, max_holes_I, max_parts_IV, max_I+IV], [ex_lvl, max_holes_I, max_parts_IV, max_I+IV], ... ] Optional additional restrictions on allowed exictations in coupled-cluster computations, based on macroconfiguration selection. For each sub-array, [ex_lvl, max_holes_I, max_parts_IV, max_I+IV], eliminate cluster amplitudes in which: [the excitation level (holes in I + II) is equal to ex_lvl] AND [there are more than max_holes_I holes in RAS I, there are more than max_parts_IV particles in RAS IV, OR there are more than max_I+IV quasiparticles in RAS I + RAS IV]. * **Type**: array * **Default**: No Default CC_MIXED (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do ignore block if num holes in RAS I and II is :math:`>` cc_ex_lvl and if any indices correspond to RAS I or IV (i.e., include only all-active higher excitations)? * **Type**: :ref:`boolean ` * **Default**: true CC_UPDATE_EPS (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do update T amplitudes with orbital eigenvalues? (Usually would do this). Not doing this is experimental. * **Type**: :ref:`boolean ` * **Default**: true CC_VARIATIONAL (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do use variational energy expression in CC computation? Experimental. * **Type**: :ref:`boolean ` * **Default**: false BENDAZZOLI (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do use some routines based on the papers of Bendazzoli et al. to calculate sigma? Seems to be slower and not worthwhile; may disappear eventually. Works only for full CI and I don't remember if I could see how their clever scheme might be extended to RAS in general. * **Type**: :ref:`boolean ` * **Default**: false FCI_STRINGS (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do store strings specifically for FCI? (Defaults to TRUE for FCI.) * **Type**: :ref:`boolean ` * **Default**: false REPL_OTF (DETCI) :ref:`apdx:DETCI` **(Expert)** |w---w| Do string replacements on the fly in DETCI? Can save a gigantic amount of memory (especially for truncated CI's) but is somewhat flaky and hasn't been tested for a while. It may work only works for certain classes of RAS calculations. The current code is very slow with this option turned on. * **Type**: :ref:`boolean ` * **Default**: false DF_INTS_IO (DFMP2) :ref:`apdx:DFMP2` **(Expert)** |w---w| IO caching for CP corrections, etc * **Type**: string * **Possible Values**: NONE, SAVE, LOAD * **Default**: NONE MADMP2_SLEEP (DFMP2) :ref:`apdx:DFMP2` **(Expert)** |w---w| A helpful option, used only in debugging the MADNESS version * **Type**: integer * **Default**: 0 CEPA_LEVEL (FNOCC) :ref:`apdx:FNOCC` **(Expert)** |w---w| Which coupled-pair method is called? This parameter is used internally by the python driver. Changing its value won't have any effect on the procedure. * **Type**: string * **Default**: CEPA(0) COMPUTE_MP4_TRIPLES (FNOCC) :ref:`apdx:FNOCC` **(Expert)** |w---w| Do compute MP4 triples contribution? * **Type**: :ref:`boolean ` * **Default**: false COMPUTE_TRIPLES (FNOCC) :ref:`apdx:FNOCC` **(Expert)** |w---w| Do compute triples contribution? * **Type**: :ref:`boolean ` * **Default**: true RUN_CCSD (FNOCC) :ref:`apdx:FNOCC` **(Expert)** |w---w| do ccsd rather than qcisd? * **Type**: :ref:`boolean ` * **Default**: false RUN_CEPA (FNOCC) :ref:`apdx:FNOCC` **(Expert)** |w---w| Is this a CEPA job? This parameter is used internally by the pythond driver. Changing its value won't have any effect on the procedure. * **Type**: :ref:`boolean ` * **Default**: false RUN_MP2 (FNOCC) :ref:`apdx:FNOCC` **(Expert)** |w---w| do only evaluate mp2 energy? * **Type**: :ref:`boolean ` * **Default**: false RUN_MP3 (FNOCC) :ref:`apdx:FNOCC` **(Expert)** |w---w| do only evaluate mp3 energy? * **Type**: :ref:`boolean ` * **Default**: false RUN_MP4 (FNOCC) :ref:`apdx:FNOCC` **(Expert)** |w---w| do only evaluate mp4 energy? * **Type**: :ref:`boolean ` * **Default**: false WFN (LMP2) :ref:`apdx:LMP2` **(Expert)** |w---w| Wavefunction type * **Type**: string * **Default**: LMP2 ROTATE_MO_ANGLE (MCSCF) :ref:`apdx:MCSCF` **(Expert)** |w---w| For orbital rotations after convergence, the angle (in degrees) by which to rotate. * **Type**: double * **Default**: 0.0 ROTATE_MO_IRREP (MCSCF) :ref:`apdx:MCSCF` **(Expert)** |w---w| For orbital rotations after convergence, irrep (1-based, Cotton order) of the orbitals to rotate. * **Type**: integer * **Default**: 1 ROTATE_MO_P (MCSCF) :ref:`apdx:MCSCF` **(Expert)** |w---w| For orbital rotations after convergence, number of the first orbital (1-based) to rotate. * **Type**: integer * **Default**: 1 ROTATE_MO_Q (MCSCF) :ref:`apdx:MCSCF` **(Expert)** |w---w| For orbital rotations after convergence, number of the second orbital (1-based) to rotate. * **Type**: integer * **Default**: 2 MRCC_METHOD (MRCC) :ref:`apdx:MRCC` **(Expert)** |w---w| If more than one root is requested and calc=1, LR-CC (EOM-CC) calculation is performed automatically for the excited states. This overrides all automatic determination of method and will only work with :py:func:`~driver.energy`. This becomes CC/CI (option \#5) in fort.56 .. table:: MRCC methods +-------+--------------+-------------------------------------------------------------+ + Value + Method + Description + +=======+==============+=============================================================+ + 1 + CC + + +-------+--------------+-------------------------------------------------------------+ + 2 + CC(n-1)[n] + + +-------+--------------+-------------------------------------------------------------+ + 3 + CC(n-1)(n) + (CC(n-1)[n] energy is also calculated) + +-------+--------------+-------------------------------------------------------------+ + 4 + CC(n-1)(n)_L + (CC(n-1)[n] and CC(n-1)(n) energies are also calculated) + +-------+--------------+-------------------------------------------------------------+ + 5 + CC(n)-1a + + +-------+--------------+-------------------------------------------------------------+ + 6 + CC(n)-1b + + +-------+--------------+-------------------------------------------------------------+ + 7 + CCn + + +-------+--------------+-------------------------------------------------------------+ + 8 + CC(n)-3 + + +-------+--------------+-------------------------------------------------------------+ * **Type**: integer * **Default**: 1 MRCC_OMP_NUM_THREADS (MRCC) :ref:`apdx:MRCC` **(Expert)** |w---w| Sets the OMP_NUM_THREADS environment variable before calling MRCC. If the environment variable :envvar:`OMP_NUM_THREADS` is set prior to calling PSI4 then that value is used. When set, this option overrides everything. Be aware the ``-n`` command-line option described in section :ref:`sec:threading` does not affect MRCC. * **Type**: integer * **Default**: 1 MRCC_RESTART (MRCC) :ref:`apdx:MRCC` **(Expert)** |w---w| The program restarts from the previously calculated parameters if it is 1. In case it is 2, the program executes automatically the lower-level calculations of the same type consecutively (e.g., CCSD, CCSDT, and CCSDTQ if CCSDTQ is requested) and restarts each calculation from the previous one (rest=2 is available only for energy calculations). Currently, only a value of 0 and 2 are supported. This becomes ``rest`` (option \#4) in fort.56. * **Type**: integer * **Default**: 0 PERTURB_CBS (PSIMRCC) :ref:`apdx:PSIMRCC` **(Expert)** |w---w| Do compute the perturbative corrections for basis set incompleteness? * **Type**: :ref:`boolean ` * **Default**: false PERTURB_CBS_COUPLING (PSIMRCC) :ref:`apdx:PSIMRCC` **(Expert)** |w---w| Do include the terms that couple different reference determinants in perturbative CBS correction computations? * **Type**: :ref:`boolean ` * **Default**: true TIKHONOW_TRIPLES (PSIMRCC) :ref:`apdx:PSIMRCC` **(Expert)** |w---w| Do use Tikhonow regularization in (T) computations? * **Type**: :ref:`boolean ` * **Default**: false USE_SPIN_SYMMETRY (PSIMRCC) :ref:`apdx:PSIMRCC` **(Expert)** |w---w| Whether to use spin symmetry to map equivalent configurations onto each other, for efficiency * **Type**: :ref:`boolean ` * **Default**: true DO_CCD_DISP (SAPT) :ref:`apdx:SAPT` **(Expert)** |w---w| Do CCD dispersion correction in SAPT2+, SAPT2+(3) or SAPT2+3? * **Type**: :ref:`boolean ` * **Default**: false DO_THIRD_ORDER (SAPT) :ref:`apdx:SAPT` **(Expert)** |w---w| Do compute third-order corrections? * **Type**: :ref:`boolean ` * **Default**: false WFN (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| Wavefunction type * **Type**: string * **Possible Values**: SCF * **Default**: SCF FOLLOW_STEP_SCALE (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| When using STABILITY_ANALYSIS = FOLLOW, how much to scale the step along the eigenvector by. * **Type**: double * **Default**: 0.5 DISTRIBUTED_MATRIX (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| The dimension sizes of the distributed matrix * **Type**: array * **Default**: No Default PARALLEL (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| Do run in parallel? * **Type**: :ref:`boolean ` * **Default**: false PROCESS_GRID (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| The dimension sizes of the processor grid * **Type**: array * **Default**: No Default TILE_SZ (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| The tile size for the distributed matrices * **Type**: integer * **Default**: 512 SAPT (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| Are going to do SAPT? If so, what part? * **Type**: string * **Possible Values**: FALSE, 2-DIMER, 2-MONOMER\_A, 2-MONOMER\_B, 3-TRIMER, 3-DIMER\_AB, 3-DIMER\_BC, 3-DIMER\_AC, 3-MONOMER\_A, 3-MONOMER\_B, 3-MONOMER\_C * **Default**: FALSE DF_FITTING_CONDITION (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| Fitting Condition * **Type**: double * **Default**: 1.0e-12 DF_INTS_IO (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| IO caching for CP corrections, etc * **Type**: string * **Possible Values**: NONE, SAVE, LOAD * **Default**: NONE SAD_CHOL_TOLERANCE (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| SAD Guess Cholesky Cutoff (for eliminating redundancies). * **Type**: :ref:`conv double ` * **Default**: 1e-7 SAD_F_MIX_START (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| SAD Guess F-mix Iteration Start * **Type**: integer * **Default**: 50 SAD_MAXITER (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| Maximum number of SAD guess iterations * **Type**: integer * **Default**: 50 SAD_PRINT (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| The amount of SAD information to print to the output * **Type**: integer * **Default**: 0 DFT_BLOCK_MAX_POINTS (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| The maximum number of grid points per evaluation block. * **Type**: integer * **Default**: 5000 DFT_BLOCK_MAX_RADIUS (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| The maximum radius to terminate subdivision of an octree block [au]. * **Type**: double * **Default**: 3.0 DFT_BLOCK_MIN_POINTS (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| The minimum number of grid points per evaluation block. * **Type**: integer * **Default**: 1000 DFT_BLOCK_SCHEME (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| The blocking scheme for DFT. * **Type**: string * **Possible Values**: NAIVE, OCTREE * **Default**: OCTREE DFT_GRID_NAME (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| The DFT grid specification, such as SG1. * **Type**: string * **Possible Values**: SG1 * **Default**: No Default DFT_PRUNING_ALPHA (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| Spread alpha for logarithmic pruning. * **Type**: double * **Default**: 1.0 DFT_PRUNING_SCHEME (SCF) :ref:`apdx:SCF` **(Expert)** |w---w| Pruning Scheme. * **Type**: string * **Possible Values**: FLAT, P\_GAUSSIAN, D\_GAUSSIAN, P\_SLATER, D\_SLATER, LOG\_GAUSSIAN, LOG\_SLATER * **Default**: FLAT RAS1 (TRANSQT) :ref:`apdx:TRANSQT` **(Expert)** |w---w| An array giving the number of orbitals per irrep for RAS1 * **Type**: array * **Default**: No Default RAS2 (TRANSQT) :ref:`apdx:TRANSQT` **(Expert)** |w---w| An array giving the number of orbitals per irrep for RAS2 * **Type**: array * **Default**: No Default RAS3 (TRANSQT) :ref:`apdx:TRANSQT` **(Expert)** |w---w| An array giving the number of orbitals per irrep for RAS3 * **Type**: array * **Default**: No Default RAS4 (TRANSQT) :ref:`apdx:TRANSQT` **(Expert)** |w---w| An array giving the number of orbitals per irrep for RAS4 * **Type**: array * **Default**: No Default WFN (TRANSQT) :ref:`apdx:TRANSQT` **(Expert)** |w---w| Wavefunction type * **Type**: string * **Default**: CCSD CACHELEVEL (TRANSQT2) :ref:`apdx:TRANSQT2` **(Expert)** |w---w| Controls how to cache quantities within the DPD library * **Type**: integer * **Default**: 2 WFN (TRANSQT2) :ref:`apdx:TRANSQT2` **(Expert)** |w---w| Wavefunction type * **Type**: string * **Default**: No Default