Optimized parameters for scaling correlation energy

被引:186
作者
Fast, PL
Corchado, J
Sanchez, ML
Truhlar, DG
机构
[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA
[2] Univ Minnesota, Inst Supercomp, Minneapolis, MN 55455 USA
关键词
D O I
10.1021/jp9900382
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Twelve general parametrizations of the SAC (scaling-all-correlation) method for semiempirical extrapolation of electronic structure calculations are presented. The methods are based on Moller-Plesset perturbation theory and coupled-cluster theory with correlation-consistent basis sets, and the parametrizations are based on 49 equilibrium atomization energies. This paper also presents an optimized scale factor for estimating the total anharmonic zero-point vibrational energy of a molecule with a root-mean-square accuracy of 0.17 kcal/mol.
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收藏
页码:3139 / 3143
页数:5
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