Comparison of slater and contracted gaussian basis sets in SCF and CI calculations on H2O

被引：47

作者：

Hosteny, R. P. ^{[1
]}

Gilman, R. R. ^{[1
]}

Dunning, T. H., Jr. ^{[1
]}

Pipano, A. ^{[1
]}

Shavitt, I. ^{[1
,2
]}

机构：

[1] Battelle Mem Inst, Columbus, OH 43201 USA

[2] Ohio State Univ, Dept Chem, Columbus, OH 43201 USA

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 7卷 / 03期

关键词：

D O I：

10.1016/0009-2614(70)80173-7

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：

A series of SCF and CI calculations for the electronic ground state of H2O have been carried out with two different 14-function basis sets; one a Clementi-type double zeta STO basis and the other a contracted GTO set. The results obtained with the two bases are compared and analyzed in terms of inner and outer shell correlation and of the contributions of different levels of excitation.

引用

页码：325 / 328

页数：4

共 11 条

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