PSI3: an open-source Ab Initio electronic structure package

T Daniel Crawford; C David Sherrill; Edward F Valeev; Justin T Fermann; Rollin A King; Matthew L Leininger; Shawn T Brown; Curtis L Janssen; Edward T Seidl; Joseph P Kenny; Wesley D Allen

doi:10.1002/jcc.20573

PSI3: an open-source Ab Initio electronic structure package

J Comput Chem. 2007 Jul 15;28(9):1610-1616. doi: 10.1002/jcc.20573.

Authors

Affiliations

¹ Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061.
² Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332.
³ Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01002.
⁴ Department of Chemistry, Bethel University, St. Paul, Minnesota 55112.
⁵ Sandia National Laboratories, Livermore, California 94551.
⁶ Pittsburgh Supercomputing Center, Pittsburgh, Pennsylvania 15213.
⁷ Lawrence Livermore National Laboratories, Livermore, California 94550.
⁸ Center for Computational Chemistry and Department of Chemistry, University of Georgia, Athens, Georgia 30602.

PMID: 17420978
DOI: 10.1002/jcc.20573

Abstract

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.