STUDY OF ONE-ELECTRON FUNCTIONALS FOR MOLECULAR CORRELATION ENERGIES

被引：13

作者：

MCKELVEY, JM ^{[1
]}

STREITWIESER, A ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1977年 / 99卷 / 22期

关键词：

D O I：

10.1021/ja00464a004

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：7121 / 7125

页数：5

共 27 条

[1] DIRECT CALCULATION OF APPROXIMATE NATURAL ORBITALS AND NATURAL EXPANSION COEFFICIENTS OF ATOMIC AND MOLECULAR ELECTRONIC WAVEFUNCTIONS .2. DECOUPLING OF PAIR EQUATIONS AND CALCULATION OF PAIR CORRELATION ENERGIES FOR BE AND LIH GROUND STATES [J].

AHLRICHS, R ;

KUTZELNI.W .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (04) :1819-&

[2]

BERTHIER G, 1954, CR HEBD ACAD SCI, V238, P91

[3] *CALCUL DES PROBABILITES DE TRANSITION RELATIVES AUX SPECTRES ELECTRONIQUES DES HYDROCARBURES NON SATURES [J].

BERTHIER, G .

JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1954, 51 (03) :137-138

[4] ANHARMONIC CONTRIBUTION TO ENERGY OF A DILUTE ELECTRON GAS - INTERPOLATION FOR CORRELATION FOR CORRELATION ENERGY [J].

CARR, WJ ;

COLDWELLHORSFALL, RA ;

FEIN, AE .

PHYSICAL REVIEW, 1961, 124 (03) :747-&

[5] GROUND-STATE ENERGY OF HIGH-DENSITY ELECTRON GAS [J].

CARR, WJ ;

MARADUDIN, AA .

PHYSICAL REVIEW A-GENERAL PHYSICS, 1964, 133 (2A) :A371-&

[6] APPROXIMATE CALCULATION OF CORRELATION ENERGY FOR CLOSED SHELLS [J].

COLLE, R ;

SALVETTI, O .

THEORETICA CHIMICA ACTA, 1975, 37 (04) :329-334

[7] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[8] THEORY OF SELF-CONSISTENT ELECTRON PAIRS - COMPUTATIONAL METHODS AND PRELIMINARY APPLICATIONS [J].

DYKSTRA, CE ;

SCHAEFER, HF ;

MEYER, W .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (07) :2740-2750

[9] PROPERTIES OF BENZENE MOLECULE NEAR HARTREE-FOCK LIMIT [J].

ERMLER, WC ;

KERN, CW .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (08) :3458-3465

[10]

GOMBAS P, 1949, STATISTICHE THEORIE

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