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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.
This fork publishes prebuilt wheels to PyPI under the distribution name psi4-whl.
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Install with
pip install --only-binary=:all: psi4-whl -
Import with
import psi4 -
Release versions follow upstream
psi4/psi4release tags -
Upstream tags remain the source of truth; wheel-specific packaging files are overlaid only during CI builds
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Release flow is intentionally split into three steps to avoid repeated testing cost:
build-wheel: compile, repair, and smoke-test the four platform wheels oncepublish-release: attach the already-tested wheels to the fork GitHub Releasepublish-pypi: publish the same verified wheel set to TestPyPI or PyPI
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Users' Website www.psicode.org
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Downloading and Installing Psi4 https://psicode.org/psi4manual/master/build_faq.html (for the CMake adept, see CMakeLists.txt
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Manual http://bit.ly/psi4manual (built nightly from master branch) or https://psicode.org/psi4manual/1.4.0/index.html (last release)
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Tutorial https://psicode.org/psi4manual/master/tutorial.html for Psithon (
psi4 job.in), https://psicode.org/psi4manual/master/psiapi.html for PsiAPI (python job.py) -
Forum http://forum.psicode.org
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Communication & Support https://psicode.org/psi4manual/master/introduction.html#technical-support
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GitHub https://github.com/psi4/psi4 (authoritative repository)
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Continuous Integration Status
on Linux and Windows
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Anaconda https://anaconda.org/psi4 (binary available for Linux, Mac, Mac Silicon, Windows, and WSL Windows
)
) instructions
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Coverage Python and C++ source code lines hit by running most of the test suite.
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Interested Developers https://psicode.org/developers.php (replacement page needed) (welcome to fork psi4/psi4 and follow GitHub contribution procedure)
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Sample Inputs http://www.psicode.org/psi4manual/master/testsuite.html (also in
samples/) -
Download Tarball https://github.com/psi4/psi4/releases
Psi4: an open-source quantum chemistry software package
Copyright (c) 2007-2025 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.
The journal article reference describing Psi4 is:
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, "Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry", J. Chem. Phys. 152(18) 184108 (2020).
for Psi4 v1.1
for Psi4NumPy
for Psi4 alpha releases
for Psi3
