A FULL CI TREATMENT OF NE ATOM - A BENCHMARK CALCULATION PERFORMED ON THE NAS CRAY 2

被引:67
作者
BAUSCHLICHER, CW [1 ]
LANGHOFF, SR [1 ]
TAYLOR, PR [1 ]
PARTRIDGE, H [1 ]
机构
[1] ELORET INST,SUNNYVALE,CA 94087
关键词
D O I
10.1016/S0009-2614(86)80131-2
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:436 / 440
页数:5
相关论文
共 16 条
[1]  
AHLRICHS R, 1975, J CHEM PHYS, V62, P1235, DOI 10.1063/1.430638
[2]   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
[3]   THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR AB-INITIO RESULTS .2. THE GROUND-STATES OF CO, N-2 NO, O-2, AND F2 [J].
AHLRICHS, R ;
SCHARF, P ;
JANKOWSKI, K .
CHEMICAL PHYSICS, 1985, 98 (03) :381-386
[4]   INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION [J].
BUENKER, RJ ;
PEYERIMH.SD .
THEORETICA CHIMICA ACTA, 1974, 35 (01) :33-58
[5]  
CALAHAN D, COMMUNICATION
[7]  
HARRISON RJ, 1983, CHEM PHYS LETT, V96, P386
[8]   GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&
[9]   THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR ABINITIO RESULTS .1. THE GROUND-STATE OF F2 [J].
JANKOWSKI, K ;
BECHERER, R ;
SCHARF, P ;
SCHIFFER, H ;
AHLRICHS, R .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (03) :1413-1419
[10]   A NEW DETERMINANT-BASED FULL CONFIGURATION-INTERACTION METHOD [J].
KNOWLES, PJ ;
HANDY, NC .
CHEMICAL PHYSICS LETTERS, 1984, 111 (4-5) :315-321