PSI3: an open-source Ab Initio electronic structure package.
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.
Crawford
T Daniel
TD
Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061.
Sherrill
C David
CD
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332.
Valeev
Edward F
EF
Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061.
Fermann
Justin T
JT
Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01002.
King
Rollin A
RA
Department of Chemistry, Bethel University, St. Paul, Minnesota 55112.
Leininger
Matthew L
ML
Sandia National Laboratories, Livermore, California 94551.
Brown
Shawn T
ST
Pittsburgh Supercomputing Center, Pittsburgh, Pennsylvania 15213.
Janssen
Curtis L
CL
Sandia National Laboratories, Livermore, California 94551.
Seidl
Edward T
ET
Lawrence Livermore National Laboratories, Livermore, California 94550.
Kenny
Joseph P
JP
Sandia National Laboratories, Livermore, California 94551.
Allen
Wesley D
WD
Center for Computational Chemistry and Department of Chemistry, University of Georgia, Athens, Georgia 30602.