QUADRATICALLY CONVERGENT ITERATION PROCEDURE FOR SELF-CONSISTENT CALCULATIONS

被引：9

作者：

BROWN, TH

机构：

[1] Department of Chemistry, University of Illinois at Chicago Circle, Chicago, IL

来源：

JOURNAL OF CHEMICAL PHYSICS | 1968年 / 49卷 / 05期

关键词：

D O I：

10.1063/1.1670399

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：

An iteration procedure is described for self-consistent-type calculations which is quadratically convergent. As an illustration of the efficiency of the procedure, the results for an SCF LCAO MO calculation for the IT electrons for napthalene are given. For this example, and for other cases tested, satisfactory convergence is obtained in one or two iterations. Convergence to machine accuracy usually takes no more than two or three iterations.

引用

页码：2291 / &

共 12 条

[1]

ADAMS OW, PRIVATE COMMUNICATIO

[2] EVALUATION OF PARAMETERS IN SEMIEMPIRICAL MOLECULAR QUANTUM-MECHANICAL CALCULATIONS [J].