A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy

被引：30
|
作者：
Nascimento, Daniel R. [1 ,2 ]
DePrince, A. Eugene, III [1 ]
机构：
[1] Florida State Univ, Dept Chem & Biochem, Tallahassee, FL 32306 USA
[2] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 2019年 / 151卷 / 20期
基金：
美国国家科学基金会;
关键词：
DEPENDENT CONFIGURATION-INTERACTION; COMPLEX ABSORBING POTENTIALS; ELECTRONIC OPTICAL-RESPONSE; EXCITED-STATE ABSORPTION; ANGULAR-DEPENDENCE; PROPAGATOR THEORY; SMALL MOLECULES; IONIZATION; ENERGY; FORMALISM;
D O I：
10.1063/1.5125494
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A time-dependent (TD) formulation of equation-of-motion (EOM) coupled-cluster (CC) theory is developed, which, unlike other similar TD-EOM-CC approaches [D. R. Nascimento and A. E. DePrince III, J. Chem. Theory Comput. 12, 5834-5840 (2016)], can be applied to any type of linear electronic spectroscopy. The TD-EOM-CC method is formally equivalent to the standard frequency-domain formulation of EOM-CC theory, with a potential computational advantage of a comparatively low memory footprint. This general TD-EOM-CC framework is applied to the linear absorption and electric circular dichroism spectra of several small oxirane derivatives. Published under license by AIP Publishing.
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页数：10
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