Energy decomposition scheme for combined Ab initio quantum mechanical / molecular mechanical methods

Imre Berente, Gábor Náray-Szabó

Research output: Contribution to journalArticle

Abstract

A new energy decomposition scheme is presented which paves the way toward the accurate and simple treatment of boundary atoms in combined ab initio quantum mechanical / molecular mechanical methods. We extend the wave function beyond the quantum region to a few atoms of the molecular mechanical region, which are linked directly to boundary atoms. Furthermore, we apply an approximate decomposition scheme, which allows calculating the total energy in terms of one-center atomic contributions. Comparisons with reference ab initio calculations are made, and good agreement is obtained for geometry parameters referring to C-C, C=C, and C-X (X=O, S, N) bonds at the boundary, as well as for the rotational energy curve of n-butane.

Original languageEnglish
Pages (from-to)328-334
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume104
Issue number3
DOIs
Publication statusPublished - Aug 15 2005

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Keywords

  • Ab initio methods
  • Energy decomposition
  • QM/MM boundary

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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