AN EFFICIENT 2ND-ORDER MC SCF METHOD FOR LONG CONFIGURATION EXPANSIONS

被引：2668

作者：

KNOWLES, PJ

WERNER, HJ

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1985年 / 115卷 / 03期

关键词：

D O I：

10.1016/0009-2614(85)80025-7

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：259 / 267

页数：9

共 27 条

[1] GRAPHICAL UNITARY GROUP-APPROACH TO THE ELECTRON CORRELATION PROBLEM - METHODS AND PRELIMINARY APPLICATIONS [J].

BROOKS, BR ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (11) :5092-5106

[2] OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES [J].

DALGAARD, E ;

JORGENSEN, P .

JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (08) :3833-3844

[3]

DAVIDSON ER, 1975, J COMPUT PHYS, V17, P84

[4] LIH POTENTIAL CURVES AND WAVEFUNCTIONS FOR X1SIGMA+, A1SIGMA+, B1PI,3SIGMA+, AND 3PI [J].

DOCKEN, KK ;

HINZE, J .

JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (11) :4928-&

[5] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[6] ELECTRONIC-STRUCTURE OF VINOXY RADICAL CH2CHO [J].

DUPUIS, M ;

WENDOLOSKI, JJ ;

LESTER, WA .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (01) :488-492

[7] GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS - REPRESENTATION OF 3D ORBITALS IN TRANSITION-METAL ATOMS [J].

HAY, PJ .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) :4377-4384

[8] ANALYTIC ENERGY 2ND DERIVATIVES FOR GENERAL MCSCF WAVE-FUNCTIONS [J].

HOFFMANN, MR ;

FOX, DJ ;

GAW, JF ;

OSAMURA, Y ;

YAMAGUCHI, Y ;

GREV, RS ;

FITZGERALD, G ;

SCHAEFER, HF ;

KNOWLES, PJ ;

HANDY, NC .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (06) :2660-2668

[9]

Huzinaga S., 1973, APPROXIMATE ATOMIC F

[10]

JENSEN HJA, 1984, CHEM PHYS LETT, V110, P140, DOI 10.1016/0009-2614(84)80163-3

← 1 2 3 →