ELECTRON CORRELATION, BASIS-SETS, AND THE METHYLENE SINGLET TRIPLET GAP

被引：64

作者：

CARTER, EA ^{[1
]}

GODDARD, WA ^{[1
]}

机构：

[1] CALTECH,ARTHUR AMOS NOYES LAB CHEM PHYS,PASADENA,CA 91125

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 86卷 / 02期

关键词：

D O I：

10.1063/1.452287

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：862 / 865

页数：4

共 17 条

[11] The incorporation of quadratic convergence into open-shell self-consistent field equations [J].

Hunt, William J. ;

Goddard, William A., III ;

Dunning, Thom. H., Jr. .

CHEMICAL PHYSICS LETTERS, 1970, 6 (03) :147-151

[12] SELF-CONSISTENT PROCEDURES FOR GENERALIZED VALENCE BOND WAVEFUNCTIONS - APPLICATIONS H-3, BH, H2O, C2H6, AND O2 [J].

HUNT, WJ ;

HAY, PJ ;

GODDARD, WA III .

JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (02) :738-+

[13] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

[14] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .2. [J].

HUZINAGA, S ;

SAKAI, Y .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (03) :1371-&

[15] IMPROVED QUANTUM THEORY OF MANY-ELECTRON SYSTEMS .V. SPIN-COUPLING OPTIMIZED GI METHOD [J].

LADNER, RC ;

GODDARD, WA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (03) :1073-&

[16] GEOMETRY AND SINGLET-TRIPLET ENERGY-GAP IN METHYLENE - A CRITICAL-REVIEW OF EXPERIMENTAL AND THEORETICAL DETERMINATIONS [J].

SHAVITT, I .

TETRAHEDRON, 1985, 41 (08) :1531-1542

[17] ORBITAL OPTIMIZATION IN ELECTRONIC WAVE-FUNCTIONS - EQUATIONS FOR QUADRATIC AND CUBIC CONVERGENCE OF GENERAL MULTICONFIGURATION WAVE-FUNCTIONS [J].

YAFFE, LG ;

GODDARD, WA .

PHYSICAL REVIEW A, 1976, 13 (05) :1682-1691

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