GENERALIZED SCF TRANSITION OPERATOR

被引：9

作者：

FIRSHT, D ^{[1
]}

PICKUP, BT ^{[1
]}

MCWEENY, R ^{[1
]}

机构：

[1] UNIV SHEFFIELD,DEPT CHEM,SHEFFIELD S3 7HF,S YORKSHIRE,ENGLAND

来源：

CHEMICAL PHYSICS | 1978年 / 29卷 / 1-2期

关键词：

D O I：

10.1016/0301-0104(78)85062-9

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：67 / 76

页数：10

共 36 条

[1]

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[2]

Clementi E., 1965, TABLES ATOMIC FUNCTI

[3] DOUBLY-OCCUPIED ORBITAL MCSCF METHODS .1. PEMCSCF METHOD - FORMULATION AND APPLICATION TO SMALL MOLECULES [J].

COOK, DB .

MOLECULAR PHYSICS, 1975, 30 (03) :733-743

[4]

DARKO T, 1977, CHEM PHYS LETT, V45, P188, DOI 10.1016/0009-2614(77)85241-X

[5] TRANSITION-STATE CALCULATIONS OF OSCILLATOR-STRENGTHS IN XALPHA LOCAL EXCHANGE APPROXIMATION [J].

ELLIS, PG ;

GOSCINSKI, O .

PHYSICA SCRIPTA, 1974, 9 (02) :104-108

[6] SCF THEORY FOR EXCITED-STATES .2. SOME APPLICATIONS TO HOLE STATES OF FREE ATOMS [J].

FIRSHT, D ;

MCWEENY, R .

MOLECULAR PHYSICS, 1976, 32 (06) :1637-1649

[7]

FIRSHT D, UNPUBLISHED

[8]

GODREFROID M, 1976, J PHYS B, V9, P2181

[9] 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

[10] TRANSITION OPERATORS FOR MOLECULAR DELTA-E SCF CALCULATIONS - IONIZATION IN WATER AND FURAN [J].

GOSCINSKI, O ;

HEHENBERGER, M ;

ROOS, B ;

SIEGBAHN, P .

CHEMICAL PHYSICS LETTERS, 1975, 33 (03) :427-431

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