Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner*, Peter J. Knowles, Gerald Knizia, Frederick R. Manby, Martin Schuetz

*Corresponding author for this work

Research output: Contribution to journalReview article (Academic Journal)peer-review

2067 Citations (Scopus)

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. (c) 2011 John Wiley & Sons, Ltd.

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

Keywords

  • AB-INITIO CALCULATION
  • DENSITY FITTING APPROXIMATIONS
  • TRIPLES CORRECTION T
  • LOCAL CORRELATION METHODS
  • REFERENCE WAVE-FUNCTIONS
  • COUPLED-CLUSTER THEORY
  • CONFIGURATION-INTERACTION CALCULATIONS
  • MULTIREFERENCE PERTURBATION-THEORY
  • ELECTRON CORRELATION METHODS
  • ANALYTICAL ENERGY GRADIENTS

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