TY - JOUR
T1 - Optimizing the performance of the multiconfiguration molecular mechanics method
AU - Tishchenko, Oksana
AU - Truhlar, Donald G.
N1 - Copyright:
Copyright 2011 Elsevier B.V., All rights reserved.
PY - 2006/12/21
Y1 - 2006/12/21
N2 - 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.
AB - 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.
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U2 - 10.1021/jp0640833
DO - 10.1021/jp0640833
M3 - Article
C2 - 17165880
AN - SCOPUS:33846683874
SN - 1089-5639
VL - 110
SP - 13530
EP - 13536
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 50
ER -