PSI
https://en.wikipedia.org/wiki/PSI_(computational_chemistry)
http://www.psicode.org
Developer(s) | The PSI4 Project |
---|---|
Stable release |
PSI4 1.1 / May 19, 2017
|
Written in | C++、Python |
Operating system | Linux、Microsoft Windows、Mac OS X |
Type | Computational chemistry |
License | GPL |
Website | http://www.psicode.org |
PSI is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia). Utilizing PSI, one can perform a calculation on a molecular system with various kinds of calculation method such as Hartree-Fock method, Post-Hartree–Fock methods and Density functional theory.[1][2] Structure optimization and frequency calculation are implemented in the program as well as energy calculation.[1][2] The major part of the program is written in C++, while Python API is also available, which allows the users to configure in detail or to automatize the calculation process.[1][3]
PSI4 is the latest release of the program package - it is open source, released as free under the GPL through GitHub. Primary development of PSI4 is currently conducted by Daniel Crawford (Virginia Tech), David Sherrill (Georgia Tech), Justin Turney (University of Georgia), and Rollin King (Bethel University).[1][3][4] PSI4 is available on Linux releases such as Fedora and Ubuntu.
Contents
Features
The basic capabilities of PSI are concentrated around the following methods[1] of quantum chemistry:- Hartree–Fock method
- Density functional theory
- Møller–Plesset perturbation theory
- Coupled cluster
- CASSCF
- multireference configuration interaction methods
- symmetry-adapted perturbation theory
See also
References
- Parrish, Robert M.; Burns, Lori A.; Smith, Daniel G. A.; Simmonett, Andrew C.; DePrince, A. Eugene; Hohenstein, Edward G.; Bozkaya, Uğur; Sokolov, Alexander Yu.; Di Remigio, Roberto; Richard, Ryan M.; Gonthier, Jérôme F.; James, Andrew M.; McAlexander, Harley R.; Kumar, Ashutosh; Saitow, Masaaki; Wang, Xiao; Pritchard, Benjamin P.; Verma, Prakash; Schaefer, Henry F.; Patkowski, Konrad; King, Rollin A.; Valeev, Edward F.; Evangelista, Francesco A.; Turney, Justin M.; Crawford, T. Daniel; Sherrill, C. David (2017). "Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability". Journal of Chemical Theory and Computation. ISSN 1549-9618. doi:10.1021/acs.jctc.7b00174.
External links
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