Critical Assessment of the Hybrid QM/MM-pol-vib Approach

Small Water Clusters Using Polarizable Flexible Water Potentials

M. Aida, H. Yamataka, Michel Dupuis

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

We report a systematic study of the structure of small water clusters, up to pentamers, using a hybrid quantum-mechanics/molecular-mechanics approach with polarizable flexible water-interaction potentials in conjunction with HF SCF wave functions. The model is denoted QM/MM-pol-vib. For each optimized QM cluster, we replaced QM water molecules one at a time with MM-pol-vib water molecules and reoptimized the cluster structure. We found that the hybrid structures and energies reproduce well their full QM counterparts. This finding indicates that the first hydration shell of solvation obtained with such a model is described at a semiquantitative level of accuracy. The model should prove useful in modeling aqueous reactions. We outline the efficient computational strategy adopted for coupling the polarizable response of the solvent with the solute wave function calculation. Energy gradients for the solute and the solvent molecules are also efficiently calculated.

Original languageEnglish
Pages (from-to)199-210
Number of pages12
JournalInternational Journal of Quantum Chemistry
Volume77
Issue number1
Publication statusPublished - Mar 5 2000

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Water
Wave functions
water
Molecules
solutes
wave functions
molecules
Molecular mechanics
hybrid structures
Quantum theory
Solvation
Hydration
solvation
self consistent fields
hydration
quantum mechanics
gradients
energy
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Critical Assessment of the Hybrid QM/MM-pol-vib Approach : Small Water Clusters Using Polarizable Flexible Water Potentials. / Aida, M.; Yamataka, H.; Dupuis, Michel.

In: International Journal of Quantum Chemistry, Vol. 77, No. 1, 05.03.2000, p. 199-210.

Research output: Contribution to journalArticle

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