A pseudobond approach to combining quantum mechanical and molecular mechanical methods

Yingkai Zhang, Tai Sung Lee, Weitao Yang

Research output: Contribution to journalArticle

Abstract

A major challenge for combined quantum mechanical and molecular mechanical methods (QM/MM) to study large molecules is how to treat the QM/MM boundary that bisects some covalent bonds. Here a pseudobond approach has been developed to solve this problem for ab initio QM/MM calculations: a one-free-valence atom with an effective core potential is constructed to replace the boundary atom of the environment part and to form a pseudobond with the boundary atom of the active part. This pseudobond, which is described only by the QM method, is designed to mimic the original bond with similar bond length and strength, and similar effects on the rest of the active part. With this pseudobond approach, some well-known deficiencies of the link atom approach have been circumvented and a well-defined potential energy surface of the whole QM/MM system has been provided. The construction of the effective core potential for the pseudobond is independent of the molecular mechanical force field and the same effective core potential is applicable to both Hartree-Fock and density functional methods. Tests on a series of molecules yield very good structural, electronic, and energetic results in comparison with the corresponding full ab initio quantum mechanical calculations.

Original languageEnglish (US)
Pages (from-to)46-54
Number of pages9
JournalJournal of Chemical Physics
Volume110
Issue number1
DOIs
StatePublished - 1999

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Atoms
atoms
Potential energy surfaces
Molecules
Covalent bonds
covalent bonds
Bond length
field theory (physics)
molecules
potential energy
valence
electronics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A pseudobond approach to combining quantum mechanical and molecular mechanical methods. / Zhang, Yingkai; Lee, Tai Sung; Yang, Weitao.

In: Journal of Chemical Physics, Vol. 110, No. 1, 1999, p. 46-54.

Research output: Contribution to journalArticle

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