Molpro: A general-purpose quantum chemistry program package

Hans Joachim Werner, Peter J. Knowles, Gerald Knizia, Frederick R. Manby, Martin Schütz

Research output: Contribution to journalArticlepeer-review

1965 Scopus citations

Abstract

Molpro (available at) 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.

Original languageEnglish (US)
Pages (from-to)242-253
Number of pages12
JournalWiley Interdisciplinary Reviews: Computational Molecular Science
Volume2
Issue number2
DOIs
StatePublished - Mar 1 2012

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computational Mathematics
  • Materials Chemistry

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