SOME ASPECTS OF A NEW ORTHONORMALITY-CONSTRAINED ORBITAL OPTIMIZATION TECHNIQUE

被引：15

作者：

BHATTACHARYYA, SP

MUKHERJEE, D

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 66卷 / 03期

关键词：

D O I：

10.1016/0009-2614(79)80328-0

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：511 / 516

页数：6

共 13 条

[1] ORBITAL OPTIMIZATION TECHNIQUES - COMPARATIVE-STUDY IN A SEMI-EMPIRICAL FRAMEWORK [J].

ADNAN, SSZ ;

BHATTACHARYA, S ;

MUKHERJEE, D .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (03) :289-297

[2]

AMOS AT, 1961, MOL PHYS, V5, P91

[3] DIRECT CALCULATION OF IONIZATION ENERGIES - TRANSITION OPERATOR FOR DELTA-ESCF METHOD [J].

GOSCINSKI, O ;

PICKUP, BT ;

PURVIS, G .

CHEMICAL PHYSICS LETTERS, 1973, 22 (01) :167-171

[4]

GOSCINSKI O, 1975, INT J QUANTUM CHEM S, V9, P221

[5]

GUEST MF, 1974, MOL PHYS, V28, P603

[6]

IHAYA Y, 1964, ADV QUANTUM CHEM, V1, P203

[7] THE DENSITY MATRIX IN SELF-CONSISTENT FIELD THEORY .1. ITERATIVE CONSTRUCTION OF THE DENSITY MATRIX [J].

MCWEENY, R .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1956, 235 (1203) :496-509

[8] THE DENSITY MATRIX IN SELF-CONSISTENT FIELD THEORY .3. GENERALIZATIONS OF THE THEORY [J].

MCWEENY, R .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1957, 241 (1225) :239-256

[9]

MUKHERJEE D, 1978, P INDIAN ACAD SCI A, V87, P37

[10] SELF-CONSISTENT ORBITALS FOR RADICALS [J].

POPLE, JA ;

NESBET, RK .

JOURNAL OF CHEMICAL PHYSICS, 1954, 22 (03) :571-572

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