AN EFFICIENT METHOD OF IMPLEMENTING THE HORIZONTAL RECURRENCE RELATION IN THE EVALUATION OF ELECTRON REPULSION INTEGRALS USING CARTESIAN GAUSSIAN FUNCTIONS

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The tree search problem is considered for optimizing the horizontal recurrence relation step, which is a three-dimensional recurrence relation used in generating two-electron integrals. By eliminating redundant work, it is possible to achieve 13%, 25%, 38% and 44% savings in floating point operations and 21%, 34%, 46% and 53% reductions in memory requirements for the (ff\ff), (gg\gg), (hh\hh) and (ii\ii) cases, respectively. These savings and reductions will lead to quite efficient two-electron integral and derivative programs when high angular momentum functions are included.
Publisher
ELSEVIER SCIENCE BV
Issue Date
1991-10
Language
English
Article Type
Article
Keywords

COMPUTATION

Citation

CHEMICAL PHYSICS LETTERS, v.185, no.5-6, pp.562 - 568

ISSN
0009-2614
DOI
10.1016/0009-2614(91)80260-5
URI
http://hdl.handle.net/10203/65842
Appears in Collection
CH-Journal Papers(저널논문)
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