Locating Conical Intersections Using the Quasidegenerate Partially and Strongly Contracted NEVPT2 Methods

Chemical Physics Letters（2020）

引用 15|浏览1

暂无评分

摘要

•The energy and its analytic derivatives for QD-PC-NEVPT2 and QD-SC-NEVPT2 were developed.•The developed method was applied to locating (minimum energy) conical intersections.•QD-PC-NEVPT2 and QD-SC-NEVPT2 agree overall with XMS-CASPT2.•SF-TD-DFT is comparable to or slightly better than CASSCF.

查看译文

关键词

Multireference perturbation theory,n-electron valence state second-order perturbation theory (NEVPT2),Conical intersections,Analytic derivatives

AI 理解论文

溯源树

样例

生成溯源树，研究论文发展脉络

Chat Paper

正在生成论文摘要