LOCALIZATION OF VIRTUAL ORBITALS

被引：8

作者：

BARTHA, F

BOGAR, F

KAPUY, E

机构：

[1] Department of Theoretical Physics, József Attila University, Szeged, H-6720

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1990年 / 38卷 / 02期

关键词：

D O I：

10.1002/qua.560380216

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 application of the MBPT in the localized representation requires that both the occupied and the virtual orbitals obtained by the canonical HF equation should be localized. The localization of the occupied orbitals is straightforward in general by any localization method. It is shown that by using Boys' method the localized virtual orbitals are spatially well separated and transferable not only in minimal basis sets. Copyright © 1990 John Wiley & Sons, Inc.

引用

页码：215 / 219

页数：5

共 11 条

[1] A SIMPLE EXTENSION OF THE EXTERNAL MAGNASCO-PERICO LOCALIZATION PROCEDURE TO THE VIRTUAL MO-SPACE [J].