Addition by subtraction in coupled cluster theory.: II.: Equation-of-motion coupled cluster method for excited, ionized, and electron-attached states based on the nCC ground state wave function

被引：33

作者：

Musial, Monika ^{[1
]}

Bartlett, Rodney J.

机构：

[1] Univ Florida, Dept Chem & Phys, Quantum Theory Project, Gainesville, FL 32611 USA

[2] Silesian Univ, Inst Chem, PL-40006 Katowice, Poland

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 127卷 / 02期

关键词：

D O I：

10.1063/1.2747245

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：

New iterative double and triple excitation corrections to the equation-of-motion coupled cluster (EOM-CC) based upon the recently developed nCC methods [Bartlett and Musial, J. Chem. Phys. 125, 204105-1 (2006)] are applied to excitation energies (EEs), ionization potentials (IPs), and electron affinities (EAs). The methods have been tested by the evaluation of the vertical EEs, IPs, and EAs for Ne, BH, CH2, H2O, N-2, C-2, CH+, CO, and C2H4 compared to full configuration interaction, EOM-CCSD, EOM-CCSDT, and experimental data. (C) 2007 American Institute of Physics.

引用

页数：9

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