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Cited by 271Advanced Chemical Physics StudiesAdvanced Physical and Chemical Molecular InteractionsAtomic and Molecular Physics

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PSI3: An open‐source Ab Initio electronic structure package

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Crawford, T. Daniel, 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.·2007·Journal of Computational Chemistry
DOI 10.1002/jcc.20573
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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.

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  • The full configuration interaction Hamiltonian for He-H+ in a minimal basis has dimension 4.

    “The full configuration interaction Hamiltonian for this system has dimension 4, and can be written compactly as”

    From A variational eigenvalue solver on a photonic quantum processor (2014) · cites this paper as [32]

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Metadata

Authors
Crawford, T. D., Sherrill, C. D., Valeev, E. F., Fermann, J. T., King, R. A., Leininger, M. L., Brown, S. T., Janssen, C. L., Seidl, E. T., Kenny, J. P., & Allen, W. D.
Affiliations
  • Georgia Institute of Technology (US)
  • University of Massachusetts Amherst (US)
  • Bethel University (US)
  • Sandia National Laboratories California (US)
  • Pittsburgh Supercomputing Center (US)
  • Lawrence Livermore National Laboratory (US)
  • University of Georgia (US)
Corresponding author
  • Crawford, T. Daniel
  • Sherrill, C. David
  • Valeev, Edward F.
ORCID
Venue
Journal of Computational Chemistry
Publisher
Wiley
Published
2007-04-09
Volume
28
Issue
9
Pages
1610-1616
ISSN
  • 0192-8651 (ISSN-L)
  • 1096-987X
DOI
10.1002/jcc.20573
OpenAlex
W1992716205
Cited by
271
References
0
Citations by year
2025: 1 · 2024: 3 · 2023: 1 · 2022: 3 · 2021: 3 · 2020: 3 · 2019: 3 · 2018: 3 · 2017: 8 · 2016: 6 · 2015: 12 · 2014: 12 · 2013: 15 · 2012: 29
FWCI
24.88
Type
journal article
Language
en
Open access
Licence
onlinelibrary.wiley.com/termsAndConditions#vor (vor)
Locations
  • Journal of Computational Chemistry (publishedVersion)
  • PubMed (publishedVersion)
Funders
  • National Science Foundation (CHE-0133174, CHE-0094088)
  • Sandia National Laboratories Lab Directed Research and Development (25580, 24732)
  • IBM SUR (Georgia Tech Center for Computational Molecular Science and Technology)
  • Camille and Henry Dreyfus Foundation New Faculty Awards
  • Research Corporation Cottrell Scholar Award
Topics
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Atomic and Molecular Physics
Keywords
ab initio electronic structure, open source software, Hartree-Fock, Møller-Plesset perturbation theory, coupled-cluster theory, configuration interaction, multiconfiguration self-consistent field, Gaussian basis functions, dipole polarizability, optical rotation, diagonal Born-Oppenheimer correction

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