Second-order Moller-Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory

被引：10

作者：

Dahle, Pal ^{[2
]}

Helgaker, Trygve ^{[1
]}

Jonsson, Dan ^{[3
]}

Taylor, Peter R. ^{[4
,5
]}

机构：

[1] Univ Oslo, Dept Chem, Ctr Theoret & Computat Chem, NO-0315 Oslo, Norway

[2] Norwegian Comp Ctr, NO-0314 Oslo, Norway

[3] Univ Tromso, Dept Chem, Ctr Theoret & Computat Chem, NO-9037 Tromso, Norway

[4] Univ Warwick, Dept Chem, Coventry CV4 7AL, W Midlands, England

[5] Univ Warwick, Ctr Comp Sci, Coventry CV4 7AL, W Midlands, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2008年 / 10卷 / 23期

关键词：

D O I：

10.1039/b803577f

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 Gaussian-type orbital and Gaussian-type geminal (GGn) model is applied to the water molecule, at the level of second-order Moller-Plesset (MP2) theory. In GGn theory, correlation factors are attached to all doubly-occupied orbital pairs (GG0), to all doubly-occupied and singly-excited pairs (GG1), or to all orbital pairs (GG2). Optimizing the GG2 model using a weak-orthogonality functional, we obtain the current best estimate of the all-electron MP2 correlation energy of water, -361.95 mE(h). In agreement with previous observations, the GG1 model performs almost as well as the GG2 model (-361.26 mE(h)), whereas the GG0 model is poorer (-351.36 mE(h)). For the barrier to linearity of water, we obtain an MP2 correlation contribution of -463 +/- 5 cm(-1).

引用

页码：3377 / 3382

页数：6

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