Gaussian-3 theory using reduced Moller-Plesset order
Gaussian-3 theory using reduced Moller-Plesset order
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DOI：
10.1063/1.478385
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发表时间：
1999-03-08
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;Redfern, PC;Pople, JA
提出了 Gaussian-3 (G3) 理论的一种变体，其中基组扩展是在二阶 Moller-Plesset 级别获得的。这种方法称为 G3(MP2) 理论，对 G2/97 测试集的 299 个能量进行评估 [J.化学。物理。 109, 42 (1998)]。 299 种能量的 G3(MP2) 理论实验的平均绝对偏差为 1.30 kcal/mol，而 148 种中性焓的子集则为 1.18 kcal/mol。这是对相关G2(MP2)理论的显着改进[J.化学。物理。 98, 1293 (1993)]，所有 299 个能量的平均绝对偏差为 1.89 kcal/mol，148 个中性焓的平均绝对偏差为 2.03 kcal/mol。完整 G3 理论相应的平均绝对偏差分别为 1.01 和 0.94 kcal/mol。与 G3 理论以及 G2(MP2) 理论相比，新方法显着节省了计算时间。 (C) 1999 年美国物理研究所。 [S0021-9606(99)30309-3]。
A variation of Gaussian-3 (G3) theory is presented in which the basis set extensions are obtained at the second-order Moller-Plesset level. This method, referred to as G3(MP2) theory, is assessed on 299 energies from the G2/97 test set [J. Chem. Phys. 109, 42 (1998)]. The average absolute deviation from experiment of G3(MP2) theory for the 299 energies is 1.30 kcal/mol and for the subset of 148 neutral enthalpies it is 1.18 kcal/mol. This is a significant improvement over the related G2(MP2) theory [J. Chem. Phys. 98, 1293 (1993)], which has an average absolute deviation of 1.89 kcal/mol for all 299 energies and 2.03 kcal/mol for the 148 neutral enthalpies. The corresponding average absolute deviations for full G3 theory are 1.01 and 0.94 kcal/mol, respectively. The new method provides significant savings in computational time compared to G3 theory and, also, G2(MP2) theory. (C) 1999 American Institute of Physics. [S0021-9606(99)30309-3].