IMPROVED UNCOUPLED HARTREE-FOCK (IUCHF) PERTURBATION METHODS AND BOUNDS FOR THE 2ND-ORDER ENERGY IN COUPLED HARTREE-FOCK PERTURBATION-THEORY

被引：1

作者：

VOGLER, H

机构：

[1] Organisch-Chemisches Institut, Universität Heidelberg, Heidelberg, D-6900

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1979年 / 15卷 / 06期

关键词：

D O I：

10.1002/qua.560150617

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：

Different kinds of improved uncoupled Hartree–Fock methods are proposed for the calculation of second‐order perturbation energies. Using these methods inequalities are derived for the error of the uncoupled procedure with geometric approximation. Copyright © 1979 John Wiley & Sons, Inc.

引用

页码：745 / 750

页数：6

共 14 条

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[8] LAZZERETTI P, 1977, J CHEM PHYS, V67, P382, DOI 10.1063/1.434898
[9] WHAT IS BEST EXPRESSION OF SECOND-ORDER SUM-OVER-STATE PERTURBATION ENERGY BASED ON HARTREE-FOCK WAVEFUNCTION
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (09) : 3728 - 3736
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