Skip to content
forked from psi4/psi4

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

License

LGPL-3.0, GPL-3.0 licenses found

Licenses found

LGPL-3.0
COPYING.LESSER
GPL-3.0
COPYING
Notifications You must be signed in to change notification settings

evangelistalab/psi4

 
 

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

Status Azure DevOps builds Codecov coverage
Latest Release Last release tag Commits since release python
Communication User site docs latest chat on forum dev chat on slack
Foundation license platforms python
Installation obtain latest Conda Anaconda-Server Badge
Demo Binder

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) 2007-2023 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:

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).

  • doi for Psi4 v1.1
  • doi for Psi4NumPy
  • doi for Psi4 alpha releases
  • doi for Psi3

About

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

Resources

License

LGPL-3.0, GPL-3.0 licenses found

Licenses found

LGPL-3.0
COPYING.LESSER
GPL-3.0
COPYING

Stars

Watchers

Forks

Packages

No packages published

Languages

  • C++ 66.9%
  • Python 31.6%
  • CMake 0.7%
  • C 0.6%
  • Roff 0.1%
  • Perl 0.1%