The relation between the geminal method and the multi-configuration SCF approach

被引：6

作者：

Chu, S. Y. ^{[1
,2
]}

机构：

[1] IIT, Dept Chem, Chicago, IL 60616 USA

[2] Northwestern Univ, Evanston, IL 60201 USA

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 7卷 / 06期

关键词：

D O I：

10.1016/0009-2614(70)87006-3

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：

The relationship between the MC SCIF method and the Geminal method am discussed in this paper. Both methods surpass the Hartree-Fock limit by taking into account the intrapair correlation. A geminal wavefunction can be identified as the MC SCF wavefunction plus higher-order terms. Strong orthogonality of the geminal model is justified in terms of the MC SCIF formalism. The localized orbitals that are the characteristic of the geminal model also appear in the MC SCF wavefunction.

引用

页码：569 / 572

页数：4

共 6 条

[1]

CHU SY, 1970, THESIS ILLINOIS I TE

[2] STUDY OF ELECTRONIC STRUCTURE OF MOLECULES .3. PYRROLE GROUND-STATE WAVEFUNCTION [J].

CLEMENTI, E ;

CLEMENTI, H ;

DAVIS, DR .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (12) :4725-&

[3] EXTENDED HARTREE-FOCK WAVEFUNCTIONS - GENERAL THEORY OF OPTIMIZED-VALENCE CONFIGURATIONS AND ITS APPLICATION TO DIATOMIC MOLECULES [J].

DAS, G ;

WAHL, AC .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (08) :2934-&

[4] EXTENDED HARTREE-FOCK GROUND-STATE WAVEFUNCTIONS FOR LITHIUM MOLECULE [J].

DAS, G .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (05) :1568-&

[5] THE MOLECULAR ORBITAL THEORY OF CHEMICAL VALENCY .16. A THEORY OF PAIRED-ELECTRONS IN POLYATOMIC MOLECULES [J].

HURLEY, AC ;

LENNARDJONES, J ;

POPLE, JA .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1953, 220 (1143) :446-455

[6] COMPLETE MULTI-CONFIGURATION SELF-CONSISTENT FIELD THEORY [J].

VEILLARD, A ;

CLEMENTI, E .

THEORETICA CHIMICA ACTA, 1967, 7 (02) :133-&

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