Open AccessAnalytic evaluation of energy first derivatives for spin–orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order properties
Author(s) -
Junzi Liu,
Xuechen Zheng,
Ayush Asthana,
Chaoqun Zhang,
Lan Cheng
Publication year - 2021
Publication title -
journal of chemical physics online/the journal of chemical physics/journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0038779
Subject(s) - coupled cluster , spin–orbit interaction , dipole , atomic orbital , physics , computational physics , computational chemistry , chemistry , quantum mechanics , molecule , electron