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psi4 / packages / psi4 1.8.1

Open-Source Quantum Chemistry - an electronic structure package in C++ driven by Python

Installers

Info: This package contains files in non-standard labels.
  • linux-64 v1.8.1
  • osx-64 v1.6.1+5b9f6e3
  • win-64 v1.7+6ce35a5

conda install

Authentication Prerequisites:
anaconda login

To install this package run one of the following:
conda install -c psi4 psi4
conda install -c "psi4/label/conopt" psi4
conda install -c "psi4/label/cythonize" psi4
conda install -c "psi4/label/dev" psi4
conda install -c "psi4/label/keep" psi4
conda install -c "psi4/label/nofortran" psi4
conda install -c "psi4/label/nola" psi4
conda install -c "psi4/label/qcdb" psi4
conda install -c "psi4/label/testing" psi4

Description

Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform computations with more than 2500 basis functions running serially or on multi-core machines. With computationally demanding portions written in C++, Pybind11 exports many of the C++ classes into Python, and a flexible Python driver, Psi4 strives to be friendly to both users and developers.

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