Interfaces: Enhancing Psi4 Capabilities

Psi4‘s capabilites 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 CFOUR by J. Stanton and 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
• Interface to DFTD3 by S. Grimme
  • Installation
  • Theory
  • Running DFTD3
• Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess
  • Input
  • Keywords
  • Reference
• Interface to programs through FCHK files, fchk()
• Interface to GDMA Distributed Multipole Analysis by A. J. Stone, gdma()
  • Options
• Interface to LIBEFP by I. Kaliman
  • EFP Fragments
  • Molecule Specification
  • Running EFP
  • Fragment Library
• Interface to PCMSolver
  • Using the polarizable continuum model
• Interface to Molden, molden()
  • Options
• Interface to MRCC by M. Kállay
  • Installation
  • Running MRCC
  • Interface Details