The Study of with Equation-of-Motion Coupled-Cluster Methods Including Spin-Orbit Coupling.

Autor: Zhanli Cao, Dai, HuiHong, Cai, JiaYi, Gao, HaoYu, Lin, YunHao, Li, GanLu, Zhou, Xiaojun
Zdroj: Russian Journal of Physical Chemistry; Mar2024, Vol. 98 Issue 3, p457-466, 10p
Abstrakt: The equation-of-motion coupled-cluster (EOM-CC) methods with spin-orbit coupling are used to study the low-lying states of . Spectroscopic constants and potential energy curves are mainly calculated using the EOM-CC and the approximate methods named EOM-CC (a) and EOM-CC (b). These two methods which are extended based on EOM-CC by us can reduce the computational effort for ionization potentials (IPs) and electron affinities (EAs) from N6 to N5. N is the system size. The results show that the EOM-CC method can accurately simulate the spectroscopic constants and potential energy curves of the low-lying states of . The EOM-CC (b) approximate method emerges as a favorable and highly agreeable alternative to the EOM-CC approach. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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