QUASI-DEGENERACY AND COUPLED-PAIR THEORIES

被引：41

作者：

ADAMS, BG

JANKOWSKI, K

PALDUS, J

机构：

[1] Quantum Theory Group, Department of Applied Mathematics, University of Waterloo, Waterloo

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 67卷 / 01期

关键词：

D O I：

10.1016/0009-2614(79)87124-9

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：

The source of differences between the exact and approximate coupled-pair methods is investigated for the Be ground state. We find that the discrepancy between the coupled-pair theory and its linear version is due to quasi-degeneracy effects. A very accurate CEPA-type approximation is also discussed. © 1979.

引用

页码：144 / 148

页数：5

共 27 条

[1] ADAMS BG, UNPUBLISHED
[2] ADAMS BG, 1978, THESIS U WATERLOO
[3] PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES
AHLRICHS, R
LISCHKA, H
STAEMMLER, V
KUTZELNIGG, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) : 1225 - 1234
[4] MANY-BODY PERTURBATION-THEORY, COUPLED-PAIR MANY-ELECTRON THEORY, AND IMPORTANCE OF QUADRUPLE EXCITATIONS FOR CORRELATION PROBLEM
BARTLETT, RJ
PURVIS, GD
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) : 561 - 581
[5] BARTLETT RJ, UNPUBLISHED
[6] BUNGE C, 1974, PHYS REV A, V14, P1965
[7] ELECTRONIC WAVE FUNCTIONS FOR ATOMS .I. GROUND STATE OF BE
BUNGE, CF
[J]. PHYSICAL REVIEW, 1968, 168 (01): : 92 - &
[8] CORRELATION EFFECTS IN ATOMS .3. 4-ELECTRON SYSTEMS
BYRON, FW
JOACHAIN, CJ
[J]. PHYSICAL REVIEW, 1967, 157 (01): : 7 - &
[9] Cizek J., 1971, International Journal of Quantum Chemistry, V5, P359, DOI 10.1002/qua.560050402
[10] CIZEK J, 1966, J CHEM PHYS, V45, P4256

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