期刊
JOURNAL OF CHEMICAL PHYSICS
卷 129, 期 6, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.2938371
关键词
-
资金
- The Laboratoire de Chimie et Physique Quantiques is Unite Mixte de Recherche [UMR 5626]
The present paper presents a revised version of a size-consistency correction to the multireference configuration interaction techniques previously proposed by Szalay [J. Phys. Chem. 100, 6288 (1996)]. The method assumes a complete active space reference space and separates the nonreference determinants in several classes according to their number of inactive holes and particles. The correction is formulated as a dressing of the diagonal energies of these determinants, which depends on their class, as originally proposed by Ruttink [J. Chem. Phys. 94, 7212 (1991)]. The exclusion principle violating corrections are evaluated through a simple counting of the various excitation processes which remain possible on each class. The efficiency of the method has been tested on a series of multireference problems for which full configuration interaction results are available (OH(2) bond breaking, Be insertion in H(2), excited states of CH(2)). The dressing of a given state not only provides excellent results for this state but also provides accurate excited roots. The efficiency of state-specific dressings is dramatic. The adaptation of this proposal to difference-dedicated configuration interactions can be extremely fruitful, as illustrated in the calculation of the 1 (1)A(g)-1(1)B(u)(pi->pi*) transition energy of the trans-butadiene molecule. (C) 2008 American Institute of Physics.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据