ORTHOGONAL GRADIENT METHOD - SIMPLE METHOD TO SOLVE THE CLOSED-SHELL, OPEN-SHELL, AND MULTICONFIGURATION SCF EQUATIONS

被引：32

作者：

GOLEBIEWSKI, A ^{[1
]}

HINZE, J ^{[1
]}

YURTSEVER, E ^{[1
]}

机构：

[1] UNIV BIELEFELD,DEPT CHEM,D-4800 BIELEFELD,FED REP GER

来源：

JOURNAL OF CHEMICAL PHYSICS | 1979年 / 70卷 / 03期

关键词：

D O I：

10.1063/1.437609

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：

A new, simple and efficient method of solving closed-shell, open-shell, and multiconfiguration SCF orbital equations is presented. It is based on the orthogonal gradient approach introduced originally in conjunction with the maximum overlap principle. Semiempirical test calculations show that the method converges rapidly. © 1979 American Institute of Physics.

引用

页码：1101 / 1106

页数：6

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