Geminal model chemistry II. Perturbative corrections

被引：67

作者：

Rassolov, VA ^{[1
]}

Xu, F ^{[1
]}

Garashchuk, S ^{[1
]}

机构：

[1] Univ S Carolina, Dept Chem & Biochem, Columbia, SC 29208 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 120卷 / 22期

关键词：

D O I：

10.1063/1.1738110

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：

We introduce and investigate a chemical model based on perturbative corrections to the product of singlet-type strongly orthogonal geminals wave function. Two specific points are addressed (i) Overall chemical accuracy of such a model with perturbative corrections at a leading order; (ii) Quality of strong orthogonality approximation of geminals in diverse chemical systems. We use the Epstein-Nesbet form of perturbation theory and show that its known shortcomings disappear when it is used with the reference Hamiltonian based on strongly orthogonal geminals. Application of this model to various chemical systems reveals that strongly orthogonal geminals are well suited for chemical models, with dispersion interactions between the geminals being the dominant effect missing in the reference wave functions. (C) 2004 American Institute of Physics.

引用

页码：10385 / 10394

页数：10

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