RECURRENCE RELATIONS FOR CALCULATION OF THE CARTESIAN MULTIPOLE TENSOR

被引：24

作者：

CHALLACOMBE, M ^{[1
]}

SCHWEGLER, E ^{[1
]}

ALMLOF, J ^{[1
]}

机构：

[1] UNIV MINNESOTA, MINNESOTA SUPERCOMP INST, MINNEAPOLIS, MN 55415 USA

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 241卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(95)00597-W

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：

We demonstrate that the Cartesian multipole interaction tenser may be evaluated with recurrence relations analogous to the McMurchie-Davidson algorithm for calculation of electron repulsion integrals. With these recursion relations all elements of the Cartesian multipole tenser through order L may be calculated in O(L(4)) CPU time, in contrast to current methods that scale as O(L(6)).

引用

页码：67 / 72

页数：6

共 30 条

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