RECURSIVE INTERMEDIATE FACTORIZATION AND COMPLETE COMPUTATIONAL LINEARIZATION OF THE COUPLED-CLUSTER SINGLE, DOUBLE, TRIPLE, AND QUADRUPLE EXCITATION EQUATIONS

被引:276
作者
KUCHARSKI, SA
BARTLETT, RJ
机构
[1] SILESIAN UNIV,DEPT CHEM,PL-40006 KATOWICE,POLAND
[2] UNIV FLORIDA,QUANTUM THEORY PROJECT,DEPT PHYS,GAINESVILLE,FL 32611
来源
THEORETICA CHIMICA ACTA | 1991年 / 80卷 / 4-5期
关键词
COUPLED CLUSTER EQUATIONS; MATRIX PRODUCTS; VECTORIZED PROGRAM;
D O I
10.1007/BF01117419
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 nonlinear CCSDTQ equations are written in a fully linearized form, via the introduction of computationally convenient intermediates. An efficient formulation of the coupled cluster method is proposed. Due to a recursive method for the calculation of intermediates, all computational steps involve the multiplication of an intermediate with a T vertex. This property makes it possible to express the CC equations exclusively in terms of matrix products which can be directly transformed into a highly vectorized program.
引用
收藏
页码:387 / 405
页数:19
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