Optimizing the performance of the multiconfiguration molecular mechanics method

Oksana Tishchenko, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

30 Scopus citations

Abstract

Multiconfiguration molecular mechanics (MCMM) is a general algorithm for constructing potential energy surfaces for reactive systems (Kim, Y.; Corchado, J. C.; Villà, J.; Xing, J.; Truhlar, D. G. J. Chem. Phys. 2000, 112, 2718). This paper illustrates how the performance of the MCMM method can be improved by adopting improved molecular mechanics parameters. We carry out calculations of reaction rate constants using variational transition state theory with optimized multidimensional tunneling on the MCMM PESs for three hydrogen transfer reactions, and we compare the results to direct dynamics. We find that the MCMM method with as little as one electronic structure Hessian can describe the dynamically important regions of the ground-electronic state PES, including the corner-cutting-tunneling region of the reaction swath, with practical accuracy.

Original languageEnglish (US)
Pages (from-to)13530-13536
Number of pages7
JournalJournal of Physical Chemistry A
Volume110
Issue number50
DOIs
StatePublished - Dec 21 2006

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