THE COUPLED-CLUSTER SINGLE, DOUBLE, TRIPLE, AND QUADRUPLE EXCITATION METHOD

被引：396
作者：
KUCHARSKI, SA [1 ]
BARTLETT, RJ [1 ]
机构：
[1] SILESIAN UNIV,DEPT CHEM,PL-40006 KATOWICE,POLAND
来源：
JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 06期
关键词：
D O I：
10.1063/1.463930
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 general implementation of the coupled-cluster (CC) single, double, triple, and quadruple excitation (CCSDTQ) method is presented and applied to several molecules, including BH, HF, H2O, and CO with DZP basis sets. Comparisons with full CI show average errors to be 14-mu-hartree at equilibrium and 26-mu-hartree at twice R(e). CCSDTQ is exact for four electrons and is the first CC method correct through sixth order in perturbation theory.
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收藏
页码：4282 / 4288
页数：7
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