Title

Software news and update PSI3: An open-source Ab Initio electronic structure package

Document Type

Article

Abstract

PS13 is a program system and development platform for ab initia 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 Ihe open-source, GNU General Public License. © 2007 Wiley Periodicals, Inc.

Department(s)

Chemistry

Publication Title

Journal of Computational Chemistry

Volume

28

Issue

9

First Page

1610

Last Page

1616

Publication Date

7-15-2007

DOI

10.1002/jcc.20573

ISSN

01928651

E-ISSN

1096987X

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