New ''localized orbitals'' appropriate for post-Hartree-Fock calculations

被引：0

作者：

Maki, J ^{[1
]}

Yamagishi, H ^{[1
]}

Noro, T ^{[1
]}

Sasaki, F ^{[1
]}

Yamamoto, Y ^{[1
]}

机构：

[1] HOKKAIDO UNIV,CTR INFORMAT PROC EDUC,SAPPORO,HOKKAIDO 060,JAPAN

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1996年 / 60卷 / 03期

关键词：

D O I：

10.1002/(SICI)1097-461X(1996)60:3<731::AID-QUA2>3.0.CO;2-Y

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：

In this work, we propose a new orbital set based on density matrices of subsystems. Most of the resultant orbitals are localized in the subsystems and resemble the natural orbitals of the subsystems. Correlation between two electrons, each in a distant localized orbital, should be small and the corresponding configurations can be neglected in a calculation. Test calculations are performed on hexatriene and the usefulness of these orbitals is shown. (C) 1996 John Wiley & Sons, Inc.

引用

页码：731 / 742

页数：12

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