GAUSSIAN-2 THEORY USING REDUCED MOLLER-PLESSET ORDERS
GAUSSIAN-2 THEORY USING REDUCED MOLLER-PLESSET ORDERS
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DOI：
10.1063/1.464297
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发表时间：
1993-01-15
影响因子：
4.4
通讯作者：
POPLE, JA
中科院分区：
文献类型：
--
作者：
CURTISS, LA;RAGHAVACHARI, K;POPLE, JA
提出了高斯-2 （G2）理论的两种变体。第一种理论称为G2（MP2）理论，在二阶Moller-Plesset （MP2）水平上获得基集扩展能量修正，第二种理论称为G2（MP3）理论，在MP3水平上获得基集扩展能量修正。并在125个系统上对这些方法进行了验证[J]。化学与物理学报，1994,22(1)。G2（MP2）和G2（MP3）理论与实验的平均绝对偏差分别为1.58和1.52 kcal/mol， G2理论的平均绝对偏差为1.21 kcal/mol。新方法在计算时间和磁盘存储方面提供了显著的节省。
Two variations of Gaussian-2 (G2) theory are presented. In the first, referred to as G2 (MP2) theory, the basis-set-extension energy corrections are obtained at the 2nd order Moller-Plesset (MP2) level and in the second, referred to as G2(MP3) theory, they are obtained at the MP3 level. The methods are tested out on the set of 125 systems used for validation of G2 theory [J. Chem Phys 94, 7221 (1991)]. The average absolute deviation of the G2(MP2) and G2(MP3) theories from experiment are 1.58 and 1.52 kcal/mol, respectively, compared to 1.21 kcal/mol for G2 theory. The new methods provide significant savings in computational time and disk storage.