Ab initio calculations on large molecules using molecular fragments. Preliminary investigations

被引：76

作者：

Christoffersen, Ralph E. ^{[1
]}

Maggiora, Gerald M. ^{[1
]}

机构：

[1] Univ Kansas, Dept Chem, Lawrence, KS 66044 USA

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 3卷 / 06期

关键词：

D O I：

10.1016/0009-2614(69)80155-7

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：

The preliminary characterization of an ab initio SCF procedure for investigations of large molecules is given. The method is based upon the use of floating spherical Gaussian orbitals. which are obtained by a prior study of molecular fragments..

引用

页码：419 / 423

页数：5

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