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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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.github DOC: misc build, psirc, compiler doc updates. py27-->py35 min Aug 5, 2018
cdash Search for valgrind executable Nov 24, 2014
cmake Update FindPythonLibsNew.cmake Aug 14, 2019
conda Update Windows packaging for the latest conda-build May 17, 2019
media Moved GTFock the external psi4/GTFock repository Oct 19, 2016
psi4 Merge pull request #1695 from susilehtola/unconv_basis Aug 14, 2019
samples Test SAP guess Jun 20, 2019
tests Add some short and simple tests to make sure calculations work in wei… Aug 15, 2019
.clang-format Template clang-format style. Jun 30, 2017
.codecov.yml Fixes codecov yml ignore files Aug 2, 2017
.gitignore Uncontroversial changes from the xtensor branch Apr 10, 2019
.lgtm.yml qcvar handling on wfn, take 2 (#1445) Mar 7, 2019
.pre-commit-config.yaml Document code style and pre-commit hooks (#1594) Jun 24, 2019
.style.yapf Add YAPF file. Jun 30, 2017
.travis.yml Document code style and pre-commit hooks (#1594) Jun 24, 2019
CMakeLists.txt Add pydantic and qcengine as required deps Mar 9, 2019
COPYING Applies GPL-2.0+ --> LGPL-3.0 to license files May 1, 2017
COPYING.LESSER Applies GPL-2.0+ --> LGPL-3.0 to license files May 1, 2017
CTestConfig.cmake add link to binder image and fix tutorial cmd that didn't work in binder May 13, 2019
appveyor.yml Fix OpenMP config for clang-cl on Windonws (#1348) Nov 29, 2018
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codemeta.json v1.3 additional contributions (#1526) Feb 14, 2019
environment.yml ambit v0.3, parallel pytest, binder start (#1612) Apr 29, 2019

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Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of molecular properties. We routinely perform computations with >2500 basis functions on multi-core machines.

With computationally demanding portions written in C++, exports of many C++ classes into Python via Pybind11, and a flexible Python driver, Psi4 strives to be friendly to both users and developers.

License license

Psi4: an open-source quantum chemistry software package

Copyright (c) 2007-2019 The Psi4 Developers.

The copyrights for code used from other parties are included in the corresponding files.

Psi4 is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, version 3.

Psi4 is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.

You should have received a copy of the GNU Lesser General Public License along with Psi4; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.

The full text of the GNU Lesser General Public License (version 3) is included in the COPYING.LESSER file of this repository, and can also be found here.

Citation doi

The journal article reference describing Psi4 is:

R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) 3185–3197 (2017).

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