Analytic gradients for the coupled-cluster singles, doubles, and triples (CCSDT) model

被引:86
作者
Gauss, J [1 ]
Stanton, JF
机构
[1] Johannes Gutenberg Univ Mainz, Inst Phys Chem, D-55099 Mainz, Germany
[2] Univ Texas, Dept Chem, Inst Theoret Chem, Austin, TX 78712 USA
[3] Univ Texas, Dept Biochem, Austin, TX 78712 USA
关键词
D O I
10.1063/1.1429244
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
The first implementation of analytic gradients for the coupled-cluster singles, doubles, triples (CCSDT) model is described. The relevant theoretical expressions are given in a diagrammatic form together with the corresponding algebraic formulas. The computational requirements of CCSDT gradient calculations are discussed and their applicability demonstrated by performing benchmark calculations for molecular geometries with large correlation-consistent basis sets. A statistical analysis of the data reveals that CCSDT and CCSD(T) in most cases perform equally well. The CCSDT calculations thus provide further evidence for the high accuracy of the CCSD(T) approach. (C) 2002 American Institute of Physics.
引用
收藏
页码:1773 / 1782
页数:10
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