Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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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.
Users' Website www.psicode.org
Downloading and Installing Psi4 https://psicode.org/psi4manual/master/build_faq.html (for the CMake adept, see CMakeLists.txt
Manual http://bit.ly/psi4manual (built nightly from master branch) or https://psicode.org/psi4manual/1.4.0/index.html (last release)
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
Communication & Support https://psicode.org/psi4manual/master/introduction.html#technical-support
GitHub https://github.com/psi4/psi4 (authoritative repository)
Anaconda https://anaconda.org/psi4 (binary available for Linux, Mac, Mac Silicon, Windows, and WSL Windows ) ) instructions
Coverage Python and C++ source code lines hit by running most of the test suite.
Interested Developers https://psicode.org/developers.php (replacement page needed) (welcome to fork psi4/psi4 and follow GitHub contribution procedure)
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) 2007-2026 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).
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