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PSI3: An open-source Ab Initio electronic structure package

  1. T. Daniel Crawford1,*,
  2. C. David Sherrill2,*,
  3. Edward F. Valeev1,*,
  4. Justin T. Fermann3,
  5. Rollin A. King4,
  6. Matthew L. Leininger5,
  7. Shawn T. Brown6,
  8. Curtis L. Janssen5,
  9. Edward T. Seidl7,
  10. Joseph P. Kenny5,
  11. Wesley D. Allen8

Article first published online: 9 APR 2007

DOI: 10.1002/jcc.20573

Issue

Journal of Computational Chemistry

Journal of Computational Chemistry

Volume 28, Issue 9, pages 1610–1616, 15 July 2007

Additional Information

How to Cite

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. and Allen, W. D. (2007), PSI3: An open-source Ab Initio electronic structure package. J. Comput. Chem., 28: 1610–1616. doi: 10.1002/jcc.20573

Author Information

  1. 1

    Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061

  2. 2

    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332

  3. 3

    Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01002

  4. 4

    Department of Chemistry, Bethel University, St. Paul, Minnesota 55112

  5. 5

    Sandia National Laboratories, Livermore, California 94551

  6. 6

    Pittsburgh Supercomputing Center, Pittsburgh, Pennsylvania 15213

  7. 7

    Lawrence Livermore National Laboratories, Livermore, California 94550

  8. 8

    Center for Computational Chemistry and Department of Chemistry, University of Georgia, Athens, Georgia 30602

*Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061

Publication History

  1. Issue published online: 25 APR 2007
  2. Article first published online: 9 APR 2007
  3. Manuscript Accepted: 1 OCT 2006
  4. Manuscript Received: 21 AUG 2006

Funded by

  • National Science Foundation. Grant Numbers: CHE-0133174, CHE-0094088
  • Sandia National Laboratories Lab Directed Research and Development. Grant Numbers: 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

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Keywords:

  • quantum chemistry;
  • electronic structure;
  • coupled cluster theory;
  • multireference configuration interaction;
  • computational chemistry

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. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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