PSI3 an open-source Ab Initio electronic structure package

PSI3 : an open-source Ab Initio electronic structure package

Copyright (c) 2007 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 28(2007), 9 vom: 15. Juli, Seite 1610-1616
1. Verfasser: Crawford, T Daniel (VerfasserIn)
Weitere Verfasser: Sherrill, C David, Valeev, Edward F, Fermann, Justin T, King, Rollin A, Leininger, Matthew L, Brown, Shawn T, Janssen, Curtis L, Seidl, Edward T, Kenny, Joseph P, Allen, Wesley D
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2007
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article
Beschreibung
Zusammenfassung:Copyright (c) 2007 Wiley Periodicals, Inc.
PSI3 is a program system and development platform for ab initio molecular electronic structure computations. The package includes mature programming interfaces for parsing user input, accessing commonly used data such as basis-set information or molecular orbital coefficients, and retrieving and storing binary data (with no software limitations on file sizes or file-system-sizes), especially multi-index quantities such as electron repulsion integrals. This platform is useful for the rapid implementation of both standard quantum chemical methods, as well as the development of new models. Features that have already been implemented include Hartree-Fock, multiconfigurational self-consistent-field, second-order Møller-Plesset perturbation theory, coupled cluster, and configuration interaction wave functions. Distinctive capabilities include the ability to employ Gaussian basis functions with arbitrary angular momentum levels; linear R12 second-order perturbation theory; coupled cluster frequency-dependent response properties, including dipole polarizabilities and optical rotation; and diagonal Born-Oppenheimer corrections with correlated wave functions. This article describes the programming infrastructure and main features of the package. PSI3 is available free of charge through the open-source, GNU General Public License
Beschreibung:Date Completed 25.06.2007
Date Revised 07.02.2018
published: Print
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.20573