PSI Modules

Here is a list of all modules:

• libbasis: The Basis Set Library
• libchkpt: The Checkpoint Interface library
• libciomr: The PSI I/O and Math Library
• libderiv: The Derivative Library
• libdpd: The Direct-Product Decomposition Library
• libint: The Integral Library
• libipv1: The Input Parsing Library
• libiwl: I/O Library for Integrals with Labels
• libpsio: The PSI I/O Library
• libqt: The Quantum-Trio Miscellaneous Library
• libr12: The R12 Library
• ccdensity: Computes the Coupled-Cluster Density
• ccenergy: Compute the Coupled-Cluster Energy
• cceom: Equation-of-Motion Coupled-Cluster
• cchbar: Compute the similarity-transformed Hamiltonian
• cclambda: Coupled-Cluster Lambda Equations
• ccresponse: Coupled-cluster response module
• ccsort: Sort integrals for Coupled-Cluster Modules
• cctriples: Evaluate triple excitations
• cints: The Integral Computation Suite
• cis: Compute CI singles for excited states
• clag: Compute the CI Lagrangian
• cphf: Solve the Coupled-Perturbed Hartree-Fock Equations
• cscf: Hartree-Fock Self-Consistent-Field Module
• Add a description of the group CUSP
• dboc: Diagonal Born-Oppenheimer Correction
• detcas: Orbital optimizer for detci
• detcasman: Determinant CASSCF/MCSCF manager
• detci: The Determinant CI code
• extrema: An optimizer (experimental code)
• geom: Compute and print geometrical parameters
• giao: Gauge-Including Atomic Orbitals
• input: Set up a PSI computation based on user input
• intder: Internal Coordinates and their Derivatives
• localize: Localize the orbitals
• mocube: Make a Gaussian-compatible cube file
• mp2: Canonical Evaluation of MP2 Energy and Gradients
• mp2r12: MP2-R12 energy evaluation
• mvo: Compute modified virtual orbitals, etc
• oeprop: Compute One-Electron Properties
• psi3: The Psi3 Driver
• psiclean: Delete scratch files
• psimrcc: a code for SR/MRCC computations
• psirb: PSI3 Ruby Input Driver
• response: Compute various response properties
• stable: Perform MO Stability Analysis
• transqt: Integral Transformation Program
• transqt2: Integral Transformation Program

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