Volume 2, Issue 2 p. 242-253
Software Focus

Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner

Corresponding Author

Hans-Joachim Werner

Institut für Theoretische Chemie, Universität Stuttgart, Stuttgart, Germany

Institut für Theoretische Chemie, Universität Stuttgart, Stuttgart, GermanySearch for more papers by this author
Peter J. Knowles

Peter J. Knowles

School of Chemistry, Cardiff University, Cardiff, UK

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Gerald Knizia

Gerald Knizia

Institut für Theoretische Chemie, Universität Stuttgart, Stuttgart, Germany

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Frederick R. Manby

Frederick R. Manby

School of Chemistry, University of Bristol, Cantocks Close, Bristol, UK

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Martin Schütz

Martin Schütz

Institut für Physikalische und Theoretische Chemie, Universität Regensburg, Regensburg, Germany

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First published: 21 July 2011
Citations: 2,594

Abstract

Molpro (available at http://www.molpro.net) is a general-purpose quantum chemical program. The original focus was on high-accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled-cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available. © 2011 John Wiley & Sons, Ltd.

This article is categorized under:

  • Software > Quantum Chemistry

Graphical Abstract