OVERLAP IN SEMIEMPIRICAL LCAO-MO-SCF METHODS FOR ALL VALENCE ELECTRONS

被引：4

作者：

SCHUSTER, P

机构：

[1] Max-Planck-Institut für Physikalische Chemie, Göttingen

来源：

MONATSHEFTE FUR CHEMIE | 1969年 / 100卷 / 03期

关键词：

D O I：

10.1007/BF00900589

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The influence of overlap integrals on the individual steps of the LCAO-MO-SCF procedure is examined in the case of three well known semiempirical methods. It is shown with the aid of molecular examples that the neglect of differential overlap within the two-electron-integrals strongly influences the calculated results. © 1969 Springer-Verlag.

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页码：1015 / +

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