期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 12, 期 8, 页码 3636-3653出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.6b00384
关键词
-
资金
- Swedish Research Council [2012-3910]
- eSSENCE program
- Uppsala University
- Research Council of Norway (RCN) through a Centre of Excellence [179568/V30]
- RCN [240698/F20]
- FIRE PROGRAMMA FUTURO IN RICERCA from the Italian government [RBFR1248UI]
Analytical state-average complete-active-space self-consistent field derivative (nonadiabatic) coupling vectors are implemented. Existing formulations are modified such that the implementation is compatible with Cholesky-based density fitting of two-electron integrals, which results in efficient calculations especially with large basis sets. Using analytical nonadiabatic coupling vectors, the optimization of conical intersections is implemented within the projected constrained optimization method. The standard description and characterization of conical intersections is reviewed and clarified, and a practical and unambiguous system for their classification and interpretation is put forward. These new tools are subsequently tested and benchmarked for 19 different conical intersections. The accuracy of the derivative coupling vectors is validated, and the information that can be drawn from the proposed characterization is discussed, demonstrating its usefulness.
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