STABLE METHODS FOR ACHIEVING MCSCF CONVERGENCE

被引:22
作者
CAMP, RN
KING, HF
机构
关键词
D O I
10.1063/1.444229
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
收藏
页码:3056 / 3067
页数:12
相关论文
共 28 条
[1]   ON THE LOW-LYING STATES OF MGO .2. [J].
BAUSCHLICHER, CW ;
LENGSFIELD, BH ;
SILVER, DM ;
YARKONY, DR .
JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (04) :2379-2383
[2]   ON FINDING TRANSITION-STATES [J].
CERJAN, CJ ;
MILLER, WH .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (06) :2800-2806
[3]   OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES [J].
DALGAARD, E ;
JORGENSEN, P .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (08) :3833-3844
[4]   QUADRATICALLY CONVERGENT REFERENCE STATE OPTIMIZATION PROCEDURE [J].
DALGAARD, E .
CHEMICAL PHYSICS LETTERS, 1979, 65 (03) :559-563
[5]   EXPONENTIAL TRANSFORMATION OF MOLECULAR-ORBITALS - QUADRATICALLY CONVERGENT SCF PROCEDURE .1. GENERAL FORMULATION AND APPLICATION TO CLOSED-SHELL GROUND-STATES [J].
DOUADY, J ;
ELLINGER, Y ;
SUBRA, R ;
LEVY, B .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (03) :1452-1462
[6]  
DOUBLEDAY CD, J AM CHEM SOC
[7]  
DOUGLAS J, 1976, SPARSE MATRIX COMPUT, P333
[8]   ELECTRONIC-STRUCTURE OF VINOXY RADICAL CH2CHO [J].
DUPUIS, M ;
WENDOLOSKI, JJ ;
LESTER, WA .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (01) :488-492
[9]   THEORETICAL-STUDY OF ELECTROPHILIC ADDITION - O(3P)+C2H4 [J].
DUPUIS, M ;
WENDOLOSKI, JJ ;
TAKADA, T ;
LESTER, WA .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (01) :481-487
[10]  
ELBERT S, 1978, P NRCC WORKSHOP NUME, P129