EOM-CCSDT study of the low-lying ionization potentials of CO2, CS2 and OCS

被引：0
作者：
Musial, Monika [1 ]
机构：
[1] Silesian Univ, Inst Chem, PL-40006 Katowice, Poland
来源：
COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B | 2007年 / 2卷
关键词：
Coupled-Cluster; Equation-Of-Motion; ionization potentials; connected triple excitations;
D O I：
暂无
中图分类号：
TP3 [计算技术、计算机技术];
学科分类号：
0812 ;
摘要：
The equation-of-motion coupled-cluster (EOM-CC) method with full inclusion of triples is applied to evaluate the vertical ionization potentials (IP) of carbon dioxide, carbon disulphide and carbonyl sulfide for relatively large basis sets. The theoretical results are accurate enough to define a consistent set of vertical ionization potentials. IP-EOM-CCSDT (IP-EOM-CC Singles, Doubles, Triples) improves the IP-EOM-CCSD values by up to 0.4 eV for CO2, 0.5 eV for CS2 and OCS.
引用
收藏
页码：98 / 101
页数：4
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