BERKELEY-SYSTEM .3. GENERAL CONFIGURATION-INTERACTION METHODS FOR OPEN-SHELL MOLECULAR ELECTRONIC STATES

被引:15
作者
BROOKS, BR
SCHAEFER, HF
机构
关键词
D O I
10.1002/qua.560140507
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 ;
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页码:603 / 612
页数:10
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共 38 条
[11]  
GERSHGORN Z, 1968, INT J QUANTUM CHEM, V2, P741
[12]   CALCULATED POTENTIAL-ENERGY CURVES FOR CH+ [J].
GREEN, S ;
LIU, B ;
BAGUS, PS ;
YOSHIMINE, M ;
MCLEAN, AD .
PHYSICAL REVIEW A-GENERAL PHYSICS, 1972, 5 (04) :1614-+
[13]   THEORETICAL STUDY OF CURVE CROSSING - AB-INITIO CALCULATIONS ON 4 LOWEST 1SIGMA+ STATES OF LIF [J].
KAHN, LR ;
HAY, PJ .
JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (09) :3530-3546
[16]   FORMULATION OF DIRECT CONFIGURATION INTERACTION METHOD FOR TRIPLET SPIN STATES - APPLICATIONS TO GLYOXAL [J].
LUCCHESE, RR ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (02) :769-774
[17]   BERKELEY - OPEN ENDED CONFIGURATION INTERACTION (CL) PROGRAM DESIGNED FOR MINICOMPUTERS [J].
LUCCHESE, RR ;
BROOKS, BR ;
MEADOWS, JH ;
SWOPE, WC ;
SCHAEFER, HF .
JOURNAL OF COMPUTATIONAL PHYSICS, 1978, 26 (02) :243-251
[18]   METAL-CARBENE COMPLEXES AND POSSIBLE ROLE OF HYDROXY-CARBENE IN FORMALDEHYDE LASER PHOTOCHEMISTRY [J].
LUCCHESE, RR ;
SCHAEFER, HF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (01) :298-299
[19]   CONFIGURATION INTERACTION CALCULATIONS ON PLANAR (PI,PISTAR)-1 STATE OF ETHYLENE [J].
MCMURCHIE, LE ;
DAVIDSON, ER .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (07) :2959-2971
[20]   ALGORITHM FOR DIAGONALIZATION OF LARGE MATRICES [J].
NESBET, RK .
JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (01) :311-&