STUDIES USING THE CASSCF WAVEFUNCTION

被引:54
作者
KNOWLES, PJ
SEXTON, GJ
HANDY, NC
机构
关键词
D O I
10.1016/0301-0104(82)85131-8
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
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页码:337 / 347
页数:11
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共 47 条
[1]  
BACKSAY GB, 1982, CHEM PHYS, V65, P383
[2]  
BACKSAY GB, 1981, CHEM PHYS, V61, P385
[3]  
BARTLETT RJ, 1979, J CHEM PHYS, V71, P281, DOI 10.1063/1.438069
[4]   ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J].
BROOKS, BR ;
LAIDIG, WD ;
SAXE, P ;
GODDARD, JD ;
YAMAGUCHI, Y ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4652-4653
[5]   IMPROVED POTENTIAL FUNCTIONS FOR BENT AB2 MOLECULES - WATER AND OZONE [J].
CARNEY, GD ;
CURTISS, LA ;
LANGHOFF, SR .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1976, 61 (03) :371-381
[7]  
CARTER S, UNPUB
[8]  
DABORN GT, UNPUB
[9]   OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES [J].
DALGAARD, E ;
JORGENSEN, P .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (08) :3833-3844
[10]   QUADRATICALLY CONVERGENT REFERENCE STATE OPTIMIZATION PROCEDURE [J].
DALGAARD, E .
CHEMICAL PHYSICS LETTERS, 1979, 65 (03) :559-563