Issue 23, 2008

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

Abstract

The Gaussian-type orbital and Gaussian-type geminal (GGn) model is applied to the water molecule, at the level of second-order Møller–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 mEh. In agreement with previous observations, the GG1 model performs almost as well as the GG2 model (−361.26 mEh), whereas the GG0 model is poorer (−351.36 mEh). For the barrier to linearity of water, we obtain an MP2 correlation contribution of −463 ± 5 cm−1.

Graphical abstract: Second-order Møller–Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory

Article information

Article type
Paper
Submitted
29 Feb 2008
Accepted
21 Apr 2008
First published
20 May 2008

Phys. Chem. Chem. Phys., 2008,10, 3377-3382

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

P. Dahle, T. Helgaker, D. Jonsson and P. R. Taylor, Phys. Chem. Chem. Phys., 2008, 10, 3377 DOI: 10.1039/B803577F

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