Psi4conda 1.1rc1

macOS 275 MB
  •    requirements
  • 64-bit
  • OS X 10.9 or higher
  •   1. get installer.
  • Python 2.7
        Python 3.5
        Python 3.6
  •   2. run installer in terminal, including the bash.
  • bash Psi4conda[27|35|36]-latest-MacOSX.sh

Psi4conda 1.1rc1

Linux 346 MB
  •    requirements
  • 64-bit
  • glibc 2.7 or higher
  •   1. get installer.
  • Python 2.7    Python 3.5    Python 3.6
  •   2. run installer in terminal, including the bash.
  • bash Psi4conda[27|35|36]-latest-Linux.sh

Psi4conda 1.1rc1

Windows 346 MB
  •    requirements
  • 64-bit
  • glibc 2.7 or higher
  •   1. get installer.
  • Python 2.7    Python 3.5    Python 3.6
  •   2. run installer in terminal, including the bash.
  • bash Psi4conda[27|35|36]-latest-Linux.sh
  •    provides

  • Psi4,  open-source quantum chemistry

  • CheMPS2,  S. Wouters' spin-adapted implementation of DMRG

  • DFTD3,  S. Grimme's dispersion correction for DFT, HF, and semi-empirical

  • libefp,  I. Kaliman's effective fragment potential (EFP) library

  • erd,  N. Flocke and V. Lotrich's Gaussian molecular integrals for AcesIII

  • gCP,  S. Grimme's geometrical counterpoise correction for DFT and HF

  • gdma,  A. Stone's Gaussian distributed multipole analysis (GDMA)

  • libint,  E. Valeev and J. Fermann's two-body Gaussian molecular integrals

  • PCMSolver,  R. Di Remigio's API for the polarizable continuum model

  • simint,  B. Pritchard's vectorized Obara-Saika electron repulsion integrals

  • v2rdm_casscf,  E. DePrince's variational 2-RDM-driven CASSCF plugin to Psi4
  •    next steps
  • configuration
  • tutorials
  • video tutorials
  • forum