PRACTICAL REMARKS ON THE SELECTION OF THE ACTIVE SPACE IN THE CAS-SCF WAVE-FUNCTION

被引：43

作者：

ANGLADA, JM ^{[1
]}

BOFILL, JM ^{[1
]}

机构：

[1] UNIV BARCELONA,DEPT QUIM ORGAN,E-08028 BARCELONA,SPAIN

来源：

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

关键词：

D O I：

10.1016/0009-2614(95)00797-8

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 effect of the separation of an N-electron molecular system into two subsystems, as in the CAS-SCF wavefunction, is presented and analyzed from both geometrical and electronic structure points of view. The MRD-CI natural orbital selected in an adequate way can be used to build a CAS-SCF wavefunction which incorporates only the strong electron correlation. We give as an example the electronic structure of carbonyl oxide.

引用

页码：151 / 157

页数：7

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