Comparison of semiempirical and ab initio QM decomposition analyses for the interaction energy between molecules

Peter L. Cummins, Stephen J. Titmuss, Dylan Jayatilaka, Andrey A. Bliznyuk, Alistair P. Rendell, Jill E. Gready

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

A decomposition analysis of the interaction energy of molecular complexes using both semiempirical (PM3) and ab initio methods shows major differences. Whereas electrostatic stabilization accounted for a significant part of the interaction by ab initio theory, the electrostatic energy in semiempirical theory was mainly repulsive. This difference has major implications for intuitive models of intermolecular interactions, particularly in light of recent AM1 and PM3 energy decomposition calculations suggesting that charge transfer and polarization provides the binding energy of molecular clusters, including protein-solvent systems.

Original languageEnglish
Pages (from-to)245-251
Number of pages7
JournalChemical Physics Letters
Volume352
Issue number3-4
DOIs
Publication statusPublished - 30 Jan 2002
Externally publishedYes

Fingerprint Dive into the research topics of 'Comparison of semiempirical and ab initio QM decomposition analyses for the interaction energy between molecules'. Together they form a unique fingerprint.

  • Cite this