BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON H2O, F, AND F-

被引：216

作者：

BAUSCHLICHER, CW ^{[1
]}

TAYLOR, PR ^{[1
]}

机构：

[1] ELORET INST,SUNNYVALE,CA 94087

来源：

关键词：

D O I：

10.1063/1.451034

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

页码：2779 / 2783

页数：5

共 20 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
AHLRICHS, R
SCHARF, P
EHRHARDT, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) : 890 - 898
[3] BARTLETT RJ, 1983, CHEM PHYS LETT, V98, P66, DOI 10.1016/0009-2614(83)80204-8
[4] A FULL CI TREATMENT OF NE ATOM - A BENCHMARK CALCULATION PERFORMED ON THE NAS CRAY 2
BAUSCHLICHER, CW
LANGHOFF, SR
TAYLOR, PR
PARTRIDGE, H
[J]. CHEMICAL PHYSICS LETTERS, 1986, 126 (05) : 436 - 440
[5] BAUSCHLICHER CW, J CHEM PHYS
[6] THEORETICAL CHARACTERIZATION OF NEGATIVE-IONS - CALCULATION OF THE ELECTRON-AFFINITIES OF CARBON, OXYGEN, AND FLUORINE
BOTCH, BH
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (12) : 6046 - 6056
[7] Dunning T., 1977, METHODS ELECT STRUCT, P1
[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[9] HARRISON RJ, 1983, CHEM PHYS LETT, V96, P386
[10] Hotop H., 1975, Journal of Physical and Chemical Reference Data, V4, P539, DOI 10.1063/1.555524