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.

引用

页数：10

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