GENERAL PROPERTIES OF HARTREE-FOCK PROBLEM DEMONSTRATED ON FRONTIER ORBITAL MODEL .2. ANALYSIS OF CUSTOMARY ITERATIVE PROCEDURE

被引：10

作者：

BONACICKOUTECKY, V

KOUTECKY, J

机构：

[1] FREIE UNIV BERLIN,FAC CHEM 21,INST PHYS CHEM & QUANTEN CHEM,THIELALLEE 63 67,D-1000 BERLIN 33,FED REP GER

[2] YESHIVA UNIV,BELFER GRAD SCH,NEW YORK,NY

来源：

THEORETICA CHIMICA ACTA | 1975年 / 36卷 / 03期

关键词：

D O I：

10.1007/BF00572557

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：163 / 180

页数：18

共 8 条

[1] SOME CONSEQUENCES OF NONLINEARITY OF HARTREE-FOCK APPROACH, DEMONSTRATED ON EXAMPLE OF PPP MODEL FOR CLOSED SHELL ALTERNANT HYDROCARBONS [J].

BONACIC, V ;

KOUTECKY, J .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (09) :4563-+

[2] GENERAL PROPERTIES OF HARTREE-FOCK PROBLEM DEMONSTRATED ON FRONTIER ORBITAL MODEL .1. RELATION AMONG VARIOUS TYPES OF EXTREMA [J].

BONACICKOUTECKY, V ;

KOUTECKY, J .

THEORETICA CHIMICA ACTA, 1975, 36 (03) :149-161

[3] THE BOND ORDERS OF ALTERNANT HYDROCARBON MOLECULES [J].

HALL, GG .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1955, 229 (1177) :251-259

[4] CONVERGENCE DIFFICULTIES IN ITERATIVE HARTREE-FOCK PROCEDURE [J].

KOUTECKY, J ;

BONACIC, V .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (05) :2408-&

[5] DIRECT MINIMIZATION OF HARTREE-FOCK EXPECTATION VALUE OF HAMILTONIAN [J].

KOUTECKY, J ;

BONACICK.V .

CHEMICAL PHYSICS LETTERS, 1972, 15 (04) :558-&

[6] SOME RECENT ADVANCES IN DENSITY MATRIX THEORY [J].

MCWEENY, R .

REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :335-369

[7]

Pople J. A., 1971, INT J QUANTUM CHEM, V5, P175

[8] NEW DEVELOPMENTS IN MOLECULAR ORBITAL THEORY [J].

ROOTHAAN, CCJ .

REVIEWS OF MODERN PHYSICS, 1951, 23 (02) :69-89

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