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Guide to Programs for Nonrelativistic Quantum Chemistry Calculations

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Handbook of Computational Chemistry

Abstract

This chapter reviews most of the widely used nonrelativistic quantum chemistry program packages. Considering that information about availability and capabilities of the free quantum chemistry programs is more limited than that of the commercial ones, the authors concentrated on the free programs. More specifically, the reviewed programs are free for the academic community. Features of these programs are described in detail. The capabilities of each free program can generally be categorized into five fields: independent electron model; electron correlation treatment; excited state calculation; nuclear dynamics including gradient and hessian; and parallel computation. Examples of input files for the Møller–Plesset calculation of formaldehyde are presented for most of the free programs to illustrate how to create the input files. The main contributors of each free program and their institutions are also introduced, with a brief history of program development if available. All the key references of the cited algorithms and the hyperlinks of the home page of each program (both free and commercial) are given in this review for the interested readers. As the most important information of every cited free program’s documentation has been extracted here, it is appropriate to consider this chapter to be the manual of manuals.

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Notes

  1. 1.

    The original 13,370 lines of Gaussian 70 code were released to general public via the now defunct Quantum Chemistry Program Exchange (QCPE). Historic information about QCPE may be found on http://www.ccl.net/ccl/qcpe/QCPE_removed/. QCPE offered as the first ab initio program Polyatom (Version 1 with 3,275 lines of code) was made available by Csizmadia et al. in 1964. It is worth mentioning in passing that the fees that QCPE charged for the programs were very modest by today’s standards: $175 for codes greater than 10,000 lines plus $35 for media and handling. The programs grew as new capabilities were added: in 1974 Polyatom (Version II for IBM 360) grew to 20,000 lines, while the 1980 release of Gaussian (IBM Version II) contained about 60,000 lines of code. The current status of QCPE was explained in a brief note saved in Computational Chemistry List http://ccl.net/chemistry/resources/messages/2009/06/04.001-dir/index.html.

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Acknowledgments

The work was partly supported by the Research Grant No. G12121041441 to MK from the Natural Sciences and Engineering Research Council of Canada.

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Authors and Affiliations

  1. Department of Chemistry, Carleton University, K1S 5B6, Ottawa, ON, Canada

    Tao Zeng

  2. Department of Chemistry, University of Alberta, T6G 2G2, Edmonton, AB, Canada

    Mariusz Klobukowski

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  1. Tao Zeng
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  2. Mariusz Klobukowski
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Correspondence to Tao Zeng .

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Editors and Affiliations

  1. Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, Mississippi, USA

    Jerzy Leszczynski

  2. Faculty of Chemistry, Nicolaus Copernicus University, Toruń, Poland

    Anna Kaczmarek-Kedziera

  3. Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdańsk, Gdańsk, Poland

    Tomasz Puzyn

  4. Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece

    Manthos G. Papadopoulos

  5. Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece

    Heribert Reis

  6. US Army Engineer Research and Development Center, Vicksburg, Mississippi, USA

    Manoj K. Shukla

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Zeng, T., Klobukowski, M. (2017). Guide to Programs for Nonrelativistic Quantum Chemistry Calculations. In: Leszczynski, J., Kaczmarek-Kedziera, A., Puzyn, T., G. Papadopoulos, M., Reis, H., K. Shukla, M. (eds) Handbook of Computational Chemistry. Springer, Cham. https://doi.org/10.1007/978-3-319-27282-5_17

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