TitlePSI3: An Open-Source Ab Initio Electronic Structure Package
Publication TypeJournal Article
Year of Publication2007
AuthorsCrawford, DT, Sherrill, DC, Valeev, EF, Fermann, JT, King, RA, Leininger, ML, Brown, ST, Janssen, CL, Seidl, ET, Kenny, JP, Allen, WD
JournalJournal of Computational Chemistry
Date PublishedJul 15
ISBN Number0192-8651
Accession NumberISI:000246575500015
Keywordsbond-breaking, computational chemistry, consistent wave-functions, coupled cluster theory, coupled-cluster singles, electronic structure, full configuration-interaction, many-body methods, multireference configuration interaction, optical-rotation, perturbation-theory, potential-energy curves, product decomposition approach, quantum chemistry, spin-flip approach

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 Moller-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. (C) 2007 Wiley Periodicals, Inc.

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