CALCULATION OF IONIZATION-POTENTIALS FROM DENSITY MATRICES AND NATURAL FUNCTIONS, AND LONG-RANGE BEHAVIOR OF NATURAL ORBITALS AND ELECTRON-DENSITY

被引：349

作者：

MORRELL, MM ^{[1
]}

PARR, RG ^{[1
]}

LEVY, M ^{[1
]}

机构：

[1] JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218

来源：

JOURNAL OF CHEMICAL PHYSICS | 1975年 / 62卷 / 02期

关键词：

D O I：

10.1063/1.430509

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：549 / 554

页数：6

共 14 条

[1] EIGENVALUES OF DENSITY MATRICES [J].

CARLSON, BC ;

KELLER, JM .

PHYSICAL REVIEW, 1961, 121 (03) :659-&

[2]

Clementi E., 1965, TABLES ATOMIC FUNCTI

[3] EXTENDED HARTREE-FOCK WAVENFUNCTIONS - OPTIMIZED VALENCE CONFIGURATIONS FOR H2 AND LI2 OPTIMIZED DOUBLE CONFIGURATIONS FOR F2 [J].

DAS, G ;

WAHL, AC .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (01) :87-&

[4]

DAY OW, TO BE PUBLISHED

[5]

GILBERT LT, 1972, PHYS REV A, V6, P580

[6]

GILBERT TL, 1965, J CHEM PHYS, V43, pS48

[7] LONG-RANGE BEHAVIOR OF HARTREE-FOCK ORBITALS [J].

HANDY, NC ;

MARRON, MT ;

SILVERSTONE, HJ .

PHYSICAL REVIEW, 1969, 180 (01) :45-+

[8] MC-SCF .1. MULTI-CONFIGURATION SELF-CONSISTENT-FIELD METHOD [J].

HINZE, J .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (12) :6424-6432

[9]

Koopmans T.A., 1934, PHYSICA, V1, P104, DOI DOI 10.1016/S0031-8914(34)90011-2

[10] QUANTUM THEORY OF MANY-PARTICLE SYSTEMS .1. PHYSICAL INTERPRETATIONS BY MEANS OF DENSITY MATRICES, NATURAL SPIN-ORBITALS, AND CONVERGENCE PROBLEMS IN THE METHOD OF CONFIGURATIONAL INTERACTION [J].

LOWDIN, PO .

PHYSICAL REVIEW, 1955, 97 (06) :1474-1489

← 1 2 →