On perturbation expansions of the extended Koopmans' theorem

被引：28

作者：

Olsen, J

Sundholm, D

机构：

[1] Univ Lund, Ctr Chem, S-22100 Lund, Sweden

[2] Dept Chem, FIN-00014 Helsinki, Finland

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 288卷 / 2-4期

基金：

芬兰科学院;

关键词：

D O I：

10.1016/S0009-2614(98)00302-9

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：

Ionization potentials obtained as energy differences and using the extended Koopmans' theorem expression, respectively, have been calculated by analytic perturbation theory through 12-th order. A comparison of the expansions shows that the extended Koopmans' theorem for the lowest ionization potential is exact for each order in the perturbation expansion. (C) 1998 Elsevier Science B.V. All rights reserved.

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页码：282 / 288

页数：7

相关论文

共 15 条

[1] LONG-RANGE BEHAVIOR OF NATURAL ORBITALS AND ELECTRON-DENSITY [J].

AHLRICHS, R .

JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (06) :2706-2707

[2] ANALYSIS OF NATURAL ORBITAL THEORY OF IONIZATION-POTENTIALS [J].

ANDERSEN, E ;

SIMONS, J .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (03) :1067-1069

[3]

DAY OW, 1974, INT J QUANTUM CHEM S, V8, P501

[4] NATURAL ENERGY ORBITALS AND THE ONE-PARTICLE GREEN-FUNCTION [J].

HOLLEBOOM, LJ ;

SNIJDERS, JG ;

BAERENDS, EJ .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1988, 34 (03) :289-300

[5]

HOLLEBOOM LJ, 1990, THESIS VRIJE U AMSTE

[6] ASYMPTOTIC-BEHAVIOR OF ATOMIC AND MOLECULAR WAVE-FUNCTIONS [J].

KATRIEL, J ;

DAVIDSON, ER .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA-PHYSICAL SCIENCES, 1980, 77 (08) :4403-4406

[7] LONG-RANGE BEHAVIOR OF NATURAL ORBITALS AND ELECTRON-DENSITY - REPLY [J].

LEVY, M ;

PARR, RG .

JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (06) :2707-2708

[8] CALCULATION OF IONIZATION-POTENTIALS FROM DENSITY MATRICES AND NATURAL FUNCTIONS, AND LONG-RANGE BEHAVIOR OF NATURAL ORBITALS AND ELECTRON-DENSITY [J].

MORRELL, MM ;

PARR, RG ;

LEVY, M .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (02) :549-554

[9] THE EXACTNESS OF THE EXTENDED KOOPMAN THEOREM - A NUMERICAL STUDY - COMMENT [J].

MORRISON, RC .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (08) :6221-6221

[10] THE EXTENDED KOOPMANS THEOREM AND ITS EXACTNESS [J].

MORRISON, RC .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (05) :3718-3722