期刊
JOURNAL OF CHEMICAL PHYSICS
卷 134, 期 18, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3587632
关键词
-
资金
- Deutsche Forschungsgemeinschaft
- Fonds der Chemischen Industrie
- Japan Society for the Promotion of Science
We develop an explicitly correlated multireference configuration interaction method (MRCI-F12) with multiple reference functions. It can be routinely applied to nearly degenerate molecular electronic structures near conical intersections and avoided crossings, where the reference functions are strongly mixed in the correlated wave function. This work is a generalization of the MRCI-F12 method for electronic ground states, reported earlier by Shiozaki et al. [J. Chem. Phys. 134, 034113 ( 2011)]. The so-called F12b approximation is used to arrive at computationally efficient formulas. The doubly external part of the wave function is expanded in terms of internally contracted configurations generated from all the reference functions. In addition, we introduce a singles correction to the CASSCF reference energies, which is applicable to multi-state calculations. As examples, we present numerical results for the avoided crossing of LiF, excited states of ozone, and the H(2) + OH (A(2) Sigma(+)) reaction. (c) 2011 American Institute of Physics. [doi: 10.1063/1.3587632]
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