SAPT¶

Performs symmetry adapted perturbation theory (SAPT) analysis to quantitatively analyze non-covalent interactions.

SAPT(HF)¶

AIO_CPHF¶

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.

AIO_DF_INTS¶

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.

BASIS¶

Primary basis set, describes the monomer molecular orbitals

• Type: string
• Possible Values: basis string
• Default: No Default

CCD_E_CONVERGENCE¶

E converge value for CCD

CCD_MAXITER¶

Max CCD iterations

• Type: integer
• Default: 50

CCD_T_CONVERGENCE¶

Convergence tolerance for CCD amplitudes

DENOMINATOR_ALGORITHM¶

Denominator algorithm for PT methods. Laplace transformations are slightly more efficient.

• Type: string
• Possible Values: LAPLACE, CHOLESKY
• Default: LAPLACE

DENOMINATOR_DELTA¶

Maximum error allowed (Max error norm in Delta tensor) in the approximate energy denominators employed for most of the $$E_{disp}^{(20)}$$ and $$E_{exch-disp}^{(20)}$$ evaluation.

• Type: double
• Default: 1.0e-6

DF_BASIS_ELST¶

Auxiliary basis set for SAPT Elst10 and Exch10 density fitting computations, may be important if heavier elements are involved. Defaults to DF_BASIS_SAPT

• Type: string
• Possible Values: basis string
• Default: No Default

DF_BASIS_SAPT¶

Auxiliary basis set for SAPT density fitting computations. Defaults to a RI basis.

• Type: string
• Possible Values: basis string
• Default: No Default

D_CONVERGENCE¶

Convergence criterion for residual of the CPHF coefficients in the SAPT $$E_{ind,resp}^{(20)}$$ term.

EXCH_SCALE_ALPHA¶

Whether or not to perform exchange scaling for SAPT exchange components. Default is false, i.e. no scaling. If set to true, performs scaling with $$Exch10 / Exch10(S^2)$$. If set to a value $$\alpha$$, performs scaling with $$(Exch10 / Exch10(S^2))^{\alpha}$$.

• Type: string
• Default: FALSE

E_CONVERGENCE¶

Convergence criterion for energy (change) in the SAPT $$E_{ind,resp}^{(20)}$$ term during solution of the CPHF equations.

FREEZE_CORE¶

The scope of core orbitals to freeze in evaluation of SAPT $$E_{disp}^{(20)}$$ and $$E_{exch-disp}^{(20)}$$ terms. Recommended true for all SAPT computations

• Type: string
• Possible Values: FALSE, TRUE
• Default: FALSE

INTS_TOLERANCE¶

Schwarz screening threshold. 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.

MAXITER¶

Maximum number of CPHF iterations

• Type: integer
• Default: 50

MAX_CCD_DIISVECS¶

Maximum number of vectors used in CCD-DIIS

• Type: integer
• Default: 10

MIN_CCD_DIISVECS¶

Minimum number of vectors used in CCD-DIIS

• Type: integer
• Default: 4

NAT_ORBS_T2¶

Do use MP2 natural orbital approximations for the $$v^4$$ block of two-electron integrals in the evaluation of second-order T2 amplitudes? Recommended true for all SAPT computations.

NAT_ORBS_T3¶

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.

NAT_ORBS_V4¶

Do use MP2 natural orbital approximations for the $$v^4$$ block of two-electron integrals in the evaluation of CCD T2 amplitudes? Recommended true for all SAPT computations.

OCC_TOLERANCE¶

Minimum occupation (eigenvalues of the MP2 OPDM) below which virtual natural orbitals are discarded for in each of the above three truncations

PRINT¶

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¶

The level of theory for SAPT

• Type: string
• Possible Values: SAPT0, SAPT2, SAPT2+, SAPT2+3
• Default: SAPT0

SAPT_MEM_CHECK¶

Do force SAPT2 and higher to die if it thinks there isn’t enough memory? Turning this off is ill-advised.

Memory safety

• Type: double
• Default: 0.9

SAPT(DFT)¶

SAPT_DFT_DO_DHF¶

Compute the Delta-HF correction?

SAPT_DFT_GRAC_DETERMINATION¶

How is the GRAC correction determined?

• Type: string
• Possible Values: INPUT
• Default: INPUT

SAPT_DFT_GRAC_SHIFT_A¶

Monomer A GRAC shift?

• Type: double
• Default: 0.0

SAPT_DFT_GRAC_SHIFT_B¶

Monomer B GRAC shift?

• Type: double
• Default: 0.0

Expert SAPT(HF)¶

COUPLED_INDUCTION¶

Solve the CPHF equations to compute coupled induction and exchange-induction. These are not available for ROHF, and the option is automatically false in this case. In all other cases, coupled induction is strongly recommended. Only turn it off if the induction energy is not going to be used.

DO_CCD_DISP¶

Do CCD dispersion correction in SAPT2+, SAPT2+(3) or SAPT2+3?

DO_IND_EXCH_SINF¶

For SAPT(DFT) computes the S^inf Exchange-Induction terms

DO_MBPT_DISP¶

Do MBPT dispersion correction in SAPT2+, SAPT2+(3) or SAPT2+3, if also doing CCD?

DO_THIRD_ORDER¶

Do compute third-order corrections?

SAPT0_E10¶

For SAPT0 only, compute only first-order electrostatics and exchange. The integrals are computed before any terms, so all integrals will be computed even if they are not needed for the requested term

SAPT0_E20DISP¶

For SAPT0 only, compute only second-order induction The integrals are computed before any terms, so all integrals will be computed even if they are not needed for the requested term

SAPT0_E20IND¶

For SAPT0 only, compute only second-order induction The integrals are computed before any terms, so all integrals will be computed even if they are not needed for the requested term

SAPT_MEM_FACTOR¶

Proportion of memory available for the DF-MP2 three-index integral buffers used to evaluate dispersion.

• Type: double
• Default: 0.9

Expert SAPT(DFT)¶

SAPT_DFT_FUNCTIONAL¶

Underlying funcitonal to use for SAPT(DFT)

• Type: string
• Default: PBE0

SAPT_DFT_MP2_DISP_ALG¶

Which MP2 Exch-Disp module to use?

• Type: string
• Possible Values: FISAPT, SAPT
• Default: SAPT

SAPT_FDDS_DISP_LEG_LAMBDA¶

Lambda shift in the space morphing for the FDDS Dispersion time integration

• Type: double
• Default: 0.3

SAPT_FDDS_DISP_NUM_POINTS¶

Number of points in the Legendre FDDS Dispersion time integration

• Type: integer
• Default: 10

SAPT_FDDS_V2_RHO_CUTOFF¶

Minimum rho cutoff for the in the LDA response for FDDS

• Type: double
• Default: 1.e-6

SAPT_QUIET¶

Interior option to clean up printing