COUPLED-CLUSTER METHODS CORRECT THROUGH 6TH ORDER

被引：25

作者：

KUCHARSKI, SA ^{[1
]}

BARTLETT, RJ ^{[1
]}

机构：

[1] SILESIAN UNIV,DEPT CHEM,PL-40007 KATOWICE,POLAND

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 206卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(93)80186-S

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：

Several coupled-cluster approximations to the full CCSDTQ model, correct through sixth order, are presented and illustrated by numerical comparisons to full CI. Both iterative and non-iterative methods built upon underlying CCSDT solutions are considered. Unlike CCSDTQ, which is an approximately n10 computational procedure, the computational dependence of all approximations is no worse than approximately n9. The latter follows from use of the 2n rule of perturbation theory. The average errors compared to full CI for different methods are 0.1 to 0.3 mhartree, compared to 0.05 mhartree for CCSDTQ.

引用

页码：574 / 583

页数：10

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