A HYBRID METHOD FOR IMPROVING MCSCF CONVERGENCE

被引：9

作者：

BAUSCHLICHER, CW

BAGUS, PS

YARKONY, DR

LENGSFIELD, BH

机构：

[1] NASA,LANGLEY RES CTR,HAMPTON,VA 23665

[2] IBM CORP,RES LAB,SAN JOSE,CA 95193

[3] UNIV ERLANGEN NURNBERG,LST THEORET CHEM,D-8520 ERLANGEN,FED REP GER

[4] JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218

来源：

JOURNAL OF CHEMICAL PHYSICS | 1981年 / 74卷 / 07期

关键词：

D O I：

10.1063/1.441575

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：

引用

页码：3965 / 3970

页数：6

共 20 条

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[3]

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[6]

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[9] MC-SCF .1. MULTI-CONFIGURATION SELF-CONSISTENT-FIELD METHOD [J].

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JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (12) :6424-6432

[10] A METHOD TO REDUCE THE NUMBER OF 2 ELECTRON INTEGRAL TRANSFORMATIONS IN A 2ND-ORDER MULTICONFIGURATIONAL HARTREE-FOCK PROCEDURE [J].

JORGENSEN, P ;

ALBERTSEN, P ;

YEAGER, DL .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (12) :6466-6473

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