A simple quantum mechanical/molecular mechanical (QM/MM) model for methanol

Joseph A. Morrone, Mark E. Tuckerman

Research output: Contribution to journalArticle

Abstract

Mixed quantum mechanical/molecular mechanical (QM/MM) models, in which one part of a system is treated at an ab initio level while the rest is described by an empirical force field, are becoming increasingly popular. In this Letter, we describe a simple QM/MM model for methanol (CH3OH) in which the OH constitutes the ab initio region and is treated within a density functional representation, while the methyl group, the MM region, is treated using the AMBER force field. The model is used to study the structure of the bulk liquid and is shown to compare favorably with the experimental structure.

Original languageEnglish (US)
Pages (from-to)406-411
Number of pages6
JournalChemical Physics Letters
Volume370
Issue number3-4
DOIs
StatePublished - Mar 14 2003

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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