COMMENT ON DUNNINGS CORRELATION-CONSISTENT BASIS-SETS

被引：16

作者：

HASHIMOTO, T ^{[1
]}

HIRAO, K ^{[1
]}

TATEWAKI, H ^{[1
]}

机构：

[1] NAGOYA CITY UNIV,CTR COMP,NAGOYA,AICHI 467,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 243卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(95)00807-G

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 contraction in Dunning's correlation-consistent basis sets follows the original Raffenetti approach that uses (a) occupied SCF orbitals plus (b) uncontracted primitives. Without any loss of energy, (b) can be excluded from (a), leading to substantial savings of CPU times for integral-limited computing steps such as SCF gradient geometry searches on large to very large molecules.

引用

页码：190 / 192

页数：3

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