Application of resolution of identity approximation of second-order Moller-Plesset perturbation theory to three-body fragment molecular orbital method

被引：13
|
作者：
Katouda, Michio [1 ]
机构：
[1] Natl Inst Nat Sci, Inst Mol Sci, Dept Theoret & Computat Mol Sci, Okazaki, Aichi 4448585, Japan
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 2011年 / 130卷 / 2-3期
关键词：
Three-body fragment molecular orbital method; Resolution of identity approximation; Second-order Moller-Plesset perturbation theory; RI-MP2; Density fitting MP2; PARALLEL ALGORITHM; BASIS-SETS; MP2;
D O I：
10.1007/s00214-011-1021-x
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：
The resolution of identity (RI) approximation of second-order Moller-Plesset perturbation (MP2) theory, termed as RI-MP2, is applied to three-body fragment molecular orbital (FMO3) method. New implementation of FMO3 RI-MP2 is developed based on an efficient parallel RI-MP2 code developed recently in our group. Using this new implementation, the accuracy and computational time of FMO3 RI-MP2 calculations are assessed for water clusters, polyalanines, and proteins. The errors arising from RI-MP2 are sufficiently small in the FMO3 MP2 calculations that they give quantitative accuracy for practical chemical applications. Considerable time savings are attained in the FMO3 MP2 calculations with the application of RI-MP2.
引用
收藏
页码：449 / 453
页数：5
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