AN EFFICIENT INTERNALLY CONTRACTED MULTICONFIGURATION REFERENCE CONFIGURATION-INTERACTION METHOD

被引:3661
作者
WERNER, HJ [1 ]
KNOWLES, PJ [1 ]
机构
[1] UNIV CAMBRIDGE, CHEM LAB, CAMBRIDGE CB2 1EW, ENGLAND
关键词
D O I
10.1063/1.455556
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:5803 / 5814
页数:12
相关论文
共 59 条
[1]   MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS [J].
AHLRICHS, R .
COMPUTER PHYSICS COMMUNICATIONS, 1979, 17 (1-2) :31-45
[2]  
AHLRICHS R, 1981, 5TH P SEM COMP METH
[3]  
Bauschlicher C. W., COMMUNICATION
[4]   FULL CL BENCHMARK CALCULATIONS ON N-2, NO, AND O-2 - A COMPARISON OF METHODS FOR DESCRIBING MULTIPLE BONDS [J].
BAUSCHLICHER, CW ;
LANGHOFF, SR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (10) :5595-5599
[5]   FULL CI BENCHMARK CALCULATIONS ON CH3 [J].
BAUSCHLICHER, CW ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (10) :5600-5602
[6]   THEORETICAL DETERMINATION OF THE RADIATIVE LIFETIME OF THE A2-SIGMA+ STATE OF OH [J].
BAUSCHLICHER, CW ;
LANGHOFF, SR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (08) :4665-4672
[7]   ON THE 1A1-3B1 SEPARATION IN CH2 AND SIH2 [J].
BAUSCHLICHER, CW ;
LANGHOFF, SR ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (01) :387-391
[8]   FULL CL BENCHMARK CALCULATIONS FOR SEVERAL STATES OF THE SAME SYMMETRY [J].
BAUSCHLICHER, CW ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (05) :2844-2848
[9]   FULL CI BENCHMARK CALCULATIONS FOR MOLECULAR-PROPERTIES [J].
BAUSCHLICHER, CW ;
TAYLOR, PR .
THEORETICA CHIMICA ACTA, 1987, 71 (04) :263-276
[10]   BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON HF AND NH2 [J].
BAUSCHLICHER, CW ;
LANGHOFF, SR ;
TAYLOR, PR ;
HANDY, NC ;
KNOWLES, PJ .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (03) :1469-1474