Psi4conda 1.1

macOS 180 MB
  •    requirements
  • 64-bit
  • OS X 10.9 or higher
  •   1. get installer. Installer comes with indicated Python version, so choose the version you want, regardless of any you have.
  • Py 2.7
        3.5
        3.6

Psi4conda 1.1

Linux 310 MB
  •    requirements
  • 64-bit
  • glibc 2.7 or higher
  •   1. get installer. Installer comes with indicated Python version, so choose the version you want, regardless of any you have.
  • 2.7    Py 3.5    3.6

Psi4conda 1.1

Windows 310 MB
  •    requirements
  • 64-bit
  • Bash on Ubuntu on Windows
  •   1. get installer. Installer comes with Python, so choose Python version you want, regardless of any Python version you have. Note that Windows uses the Linux installer.
  • 2.7    3.5    Py 3.6
  •   2. run installer in terminal, including the bash.
  • bash Psi4conda-latest-py[27|35|36]-[MacOSX|Linux|Windows]-x86_64.sh
    bash Psi4conda-latest-py[27|35|36]-[MacOSX|Linux|Windows]-x86_64.sh
  •   3. test report problems.
  • psi4 --test
  •    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

  • dkh,  Wolf, Reiher, and Hess's Douglas-Kroll-Hess (DKH) relativistic correction

  • 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

Release Notes

The 1.1 release (5/18/17) "inverts" the code so that it is now a Python module with a C++ core. It can be loaded into a Python script by import psi4 and called from Python with our new Python AIP (psiapi)

Previous Release Notes