BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON HF AND NH2

被引：170

作者：

BAUSCHLICHER, CW

LANGHOFF, SR

TAYLOR, PR

HANDY, NC

KNOWLES, PJ

机构：

[1] UNIV CAMBRIDGE,CHEM LAB,CAMBRIDGE,ENGLAND

[2] UNIV WESTERN ONTARIO,DEPT CHEM,LONDON N6A 5B7,ONTARIO,CANADA

[3] ELORET INST,SUNNYVALE,CA 94087

来源：

JOURNAL OF CHEMICAL PHYSICS | 1986年 / 85卷 / 03期

关键词：

D O I：

10.1063/1.451238

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：1469 / 1474

页数：6

相关论文

共 15 条

[1] 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
[2] BARTLETT RJ, 1983, CHEM PHYS LETT, V98, P66, DOI 10.1016/0009-2614(83)80204-8
[3] BAUSCHLICHER CW, CHEM PHYS LETT
[4] A MODIFIED COUPLED PAIR FUNCTIONAL-APPROACH
CHONG, DP
LANGHOFF, SR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (10) : 5606 - 5610
[5] 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 - +
[6] HARRISON RJ, 1983, CHEM PHYS LETT, V96, P386
[7] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I.
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) : 1293 - &
[8] A NEW DETERMINANT-BASED FULL CONFIGURATION-INTERACTION METHOD
KNOWLES, PJ
HANDY, NC
[J]. CHEMICAL PHYSICS LETTERS, 1984, 111 (4-5) : 315 - 321
[9] A MULTI-REFERENCE COUPLED-CLUSTER METHOD FOR MOLECULAR APPLICATIONS
LAIDIG, WD
BARTLETT, RJ
[J]. CHEMICAL PHYSICS LETTERS, 1984, 104 (05) : 424 - 430
[10] CONFIGURATION INTERACTION CALCULATIONS ON NITROGEN MOLECULE
LANGHOFF, SR
DAVIDSON, ER
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (01) : 61 - 72