Interfaces: Enhancing PSI4 Capabilities

PSI4‘s capabilities have been expanded by interfacing with other software packages. These programs aren’t necessary for PSI4 to operate and may require additional licences, special platform capabilities, etc.

• Interface to NumPy
  • Basics
  • NumPy Views
  • PSI4 Data Objects with Irreps
  • Array to Matrix
  • Matrix to Array
• Interface to adcc by M. F. Herbst and M. Scheurer
  • Installation
  • Keywords for adcc
  • How to configure adcc for building Psi4
• Interface to the BrianQC GPU module by the BrianQC team
  • Installing BrianQC
  • Building BrianQC’s user-built components
  • Building PSI4 with BrianQC
  • Using BrianQC from PSI4
  • Keywords
  • Environment Variables
• Interface to CFOUR by J. Stanton & J. Gauss
  • Installation
  • Cfour for PSI4 Users
  • PSI4 for Cfour Users
  • Output
  • Functionality
  • Specification Details
  • Misc. Running
• Interface to CheMPS2 by S. Wouters
  • Installation
  • Methods
  • DMRG Keywords
  • How to configure CheMPS2 for building Psi4
  • How to fix “plugin needed to handle lto object” when building CheMPS2
• Interface to CPPE by M. Scheurer
  • Installation
  • Using the polarizable embedding model
  • Keywords for CPPE
  • How to configure CPPE for building Psi4
• Interface to ddx by A. Mikhalev, A. Jha, M. Nottoli and M. F. Herbst
  • Installation
  • Using dd-based continum solvation models
  • Solvent model and solvent cavity definition
  • Numerical integration and discretisation parameters
  • Iterative solver parameters
  • Further keywords for ddx
  • How to configure ddx for building Psi4
• Interface to DFTD3 by S. Grimme
  • Empirical Dispersion Implementations
  • Installation
  • Theory
  • Running DFTD3 or DFTD4
  • Three-Body Dispersion Corrections
• Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess
  • Installation
  • Input
  • Keywords
  • Reference
  • How to configure dkh for building Psi4
• Interface to LibECPInt by R. Shaw
  • Installation
  • How to configure LibECPInt for building Psi4
• Interface to LIBEFP by I. Kaliman
  • Installation
  • EFP Fragments
  • Molecule Specification
  • Running EFP
  • Fragment Library
  • How to configure libefp for building Psi4
• Interface to ERD by N. Flocke and V. Lotrich
  • Installation
  • How to configure erd for building Psi4
• Interface to programs through FCHK files — fchk()
• Psi4FockCI: A General Fock-Space CI For Spin-Flip And IP/EA
  • Installation
  • Sample Input
• Interface to gau2grid by D. G. A. Smith
  • Installation
  • How to configure gau2gridfor building Psi4
• Interface to gCP by S. Grimme
  • Installation
  • Running gCP
• Interface to GDMA Distributed Multipole Analysis by A. J. Stone — gdma()
  • Installation
  • Input
  • Options
  • How to configure gdma for building Psi4
• Interface to Libint by E. Valeev
  • Installation
  • How to configure Libint for building Psi4
• Interface to Molden — molden()
  • Options
• Interface to MRCC by M. Kállay
  • Installation
  • Running MRCC
  • Interface Details
• Interface to PCMSolver by R. Di Remigio
  • Installation
  • Using the polarizable continuum model
  • Keywords for PCMSolver
  • How to configure PCMSolver for building Psi4
• Interface to SIMINT by B. Pritchard
  • Installation
  • How to configure simint for building Psi4
• Spin-Network-Scaled MP2 (SNS-MP2) by D. E. Shaw
  • Installation
  • Sample Input
• Plugin v2rdm_casscf by A. E. DePrince
  • Installation
• Interface to Libxc by M. A. L. Marques
  • Installation
  • How to configure Libxc for building Psi4