A DIRECT ATOMIC ORBITAL DRIVEN IMPLEMENTATION OF THE COUPLED-CLUSTER SINGLES AND DOUBLES (CCSD) MODEL

被引：139

作者：

KOCH, H

CHRISTIANSEN, O

KOBAYASHI, R

JORGENSEN, P

HELGAKER, T

机构：

[1] AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS,DENMARK

[2] UNIV OSLO,DEPT CHEM,N-0315 OSLO,NORWAY

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 228卷 / 1-3期

关键词：

D O I：

10.1016/0009-2614(94)00898-1

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 coupled cluster singles and doubles (CCSD) model has been implemented using a direct atomic integral driven technique. The atomic integrals are generated in distributions with one fixed and three free indices, and one distribution is stored in fast memory together with the cluster amplitudes and the cluster vector function. Little loss in efficiency has been obtained compared to a molecular orbital integral driven technique. Sample calculations are presented for HFCO containing 328 basis functions.

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页码：233 / 238

页数：6

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