A SIMPLE METHOD FOR THE EVALUATION OF THE 2ND-ORDER PERTURBATION ENERGY FROM EXTERNAL DOUBLE-EXCITATIONS WITH A CASSCF REFERENCE WAVEFUNCTION

被引:226
作者
ROOS, BO [1 ]
LINSE, P [1 ]
SIEGBAHN, PEM [1 ]
BLOMBERG, MRA [1 ]
机构
[1] INST THEORET PHYS, S-11346 STOCKHOLM, SWEDEN
关键词
D O I
10.1016/0301-0104(82)88019-1
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:197 / 207
页数:11
相关论文
共 27 条
[1]  
AHLRICHS R, 1975, J CHEM PHYS, V63, P4685, DOI 10.1063/1.431254
[2]   THEORETICAL PREDICTION OF THE POTENTIAL CURVES FOR THE LOWEST-LYING STATES OF THE ISOVALENT DIATOMICS CN+, SI-2, SIC, CP+, AND SIN+ USING THE ABINITIO MRD-CL METHOD [J].
BRUNA, PJ ;
PEYERIMHOFF, SD ;
BUENKER, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (10) :5437-5445
[3]   CONFIGURATION INTERACTION CALCULATIONS FOR N2 MOLECULE AND ITS 3 LOWEST DISSOCIATION LIMITS [J].
BUTSCHER, W ;
SHIH, SK ;
BUENKER, RJ ;
PEYERIMHOFF, SD .
CHEMICAL PHYSICS LETTERS, 1977, 52 (03) :457-462
[4]  
DAY OW, 1974, INT J QUANTUM CHEM S, V8, P501
[6]   ABINITIO CI STUDY OF CN+ - IDENTITY OF THE GROUND-STATE [J].
HA, TK .
CHEMICAL PHYSICS LETTERS, 1979, 66 (02) :317-320
[7]  
Herzberg G., 1956, MOL SPECTRA MOL STRU
[8]   MC-SCF .1. MULTI-CONFIGURATION SELF-CONSISTENT-FIELD METHOD [J].
HINZE, J .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (12) :6424-6432
[9]  
HINZE J, 1978, NRCC LBL8233 REP
[10]   ABINITIO POTENTIAL CURVES FOR THE LOWEST SIGMA-1+ AND PI-3 STATES OF THE ION CN+ [J].
HIRST, DM .
CHEMICAL PHYSICS LETTERS, 1979, 65 (01) :181-183