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PSI (computational chemistry)

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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.

Features

The basic capabilities of PSI are concentrated around the following methods[1] of quantum chemistry:

Several methods are available for computing excited electronic states, including configuration interaction singles (CIS), the random phase approximation (RPA), and equation-of-motion coupled cluster (EOM-CCSD). PSI also includes the explicitly-correlated MP2-R12 method and the ability to compute the diagonal Born–Oppenheimer correction (DBOC) using configuration interaction wave functions.[1]

See also

References

  1. ^ a b c d e f "Psi4: OPEN-SOURCE QUANTUM CHEMISTRY". The PSI4 Project. Retrieved 2017-07-06.
  2. ^ a b Pirhadi, Somayeh; Sunseri, Jocelyn; Koes, David Ryan (2016). "Open source molecular modeling". Journal of Molecular Graphics and Modelling. 69: 127–143. doi:10.1016/j.jmgm.2016.07.008. ISSN 1093-3263.
  3. ^ a b Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M.; Hohenstein, Edward G.; Evangelista, Francesco A.; Fermann, Justin T.; Mintz, Benjamin J.; Burns, Lori A.; Wilke, Jeremiah J.; Abrams, Micah L.; Russ, Nicholas J.; Leininger, Matthew L.; Janssen, Curtis L.; Seidl, Edward T.; Allen, Wesley D.; Schaefer, Henry F.; King, Rollin A.; Valeev, Edward F.; Sherrill, C. David; Crawford, T. Daniel (2012). "Psi4: an open-sourceab initioelectronic structure program". Wiley Interdisciplinary Reviews: Computational Molecular Science. 2 (4): 556–565. doi:10.1002/wcms.93. ISSN 1759-0876.
  4. ^ 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. doi:10.1021/acs.jctc.7b00174. ISSN 1549-9618.


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