A FULL CL TREATMENT OF THE 1A1-3B1 SEPARATION IN METHYLENE

被引:226
作者
BAUSCHLICHER, CW [1 ]
TAYLOR, PR [1 ]
机构
[1] ELORET INST,SUNNYVALE,CA 94087
关键词
D O I
10.1063/1.451431
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:6510 / 6512
页数:3
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共 19 条
[1]   THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].
AHLRICHS, R ;
SCHARF, P ;
EHRHARDT, C .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898
[2]   BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON H2O, F, AND F- [J].
BAUSCHLICHER, CW ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (05) :2779-2783
[3]   ACCURATE ABINITIO CALCULATIONS ON SINGLET-TRIPLET SEPARATION IN METHYLENE [J].
BAUSCHLICHER, CW ;
SHAVITT, I .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (03) :739-743
[4]  
BAUSCHLICHER CW, 1986, J CHEM PHYS, V85, P1496
[5]  
BAUSCHLICHER CW, J CHEM PHYS
[6]  
CARTER EA, 1986 W COAST THEOR C
[8]   THEORETICAL CHEMISTRY COMES ALIVE - FULL PARTNER WITH EXPERIMENT [J].
GODDARD, WA .
SCIENCE, 1985, 227 (4689) :917-923
[9]   GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&
[10]   A NEW DETERMINANT-BASED FULL CONFIGURATION-INTERACTION METHOD [J].
KNOWLES, PJ ;
HANDY, NC .
CHEMICAL PHYSICS LETTERS, 1984, 111 (4-5) :315-321