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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Users' Website www.psicode.org
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Downloading and Installing Psi4 http://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)
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Forum http://forum.psicode.org
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Communication & Support http://psicode.org/psi4manual/master/introduction.html#technical-support
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Github https://github.com/psi4/psi4 (authoritative repository)
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Travis CI build status
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Anaconda https://anaconda.org/psi4 (binary available for Linux, Mac, and Ubuntu Shell on Windows
) instructions
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CodeCov Test case coverage for quicktests.
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Interested Developers http://psicode.org/developers.php (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 share/psi4/samples)
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Download Tarball https://github.com/psi4/psi4/releases
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Build Dashboard https://testboard.org/cdash/index.php?project=Psi
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YouTube Channel https://www.youtube.com/psitutorials
License
Psi4: an open-source quantum chemistry software package
Copyright (c) 2007-2017 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
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). doi: 10.1021/acs.jctc.7b00174.