Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, USA.
J Chem Phys. 2019 Nov 28;151(20):204107. doi: 10.1063/1.5125494.
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.
本文发展了一种含时（TD）的方程运动（EOM）耦合簇（CC）理论的表达式，与其他类似的 TD-EOM-CC 方法[D. R. Nascimento 和 A. E. DePrince III，J. Chem. Theory Comput. 12, 5834-5840 (2016)]不同，它可以应用于任何类型的线性电子光谱。TD-EOM-CC 方法在形式上与 EOM-CC 理论的标准频域公式等效，具有相对较低内存占用的潜在计算优势。这种通用的 TD-EOM-CC 框架应用于几个小环氧化物衍生物的线性吸收和电圆二色性光谱。
