On the origin of size inconsistency of the second-order state-specific effective Hamiltonian method

被引：33

作者：

Heully, JL

Malrieu, JP

Zaitsevskii, A

机构：

[1] IRSAMC, Laboratoire de Physique Quantique, Université Paul Sabatier, 31062 Toulouse Cedex

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 105卷 / 16期

关键词：

D O I：

10.1063/1.471982

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 deviations of the second-order state-specific effective Hamiltonian method from the strict size consistency are analyzed. Provided that complete or separable model spaces are used, these deviations can be suppressed by a proper choice of nonuniform shifts of energy denominators. (C) 1996 American Institute of Physics.

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页码：6887 / 6891

页数：5

相关论文

共 30 条

[1]

ANDERSSON K, 1995, THEOR CHIM ACTA, V91, P31, DOI 10.1007/s002140050085

[2] THE BK METHOD - APPLICATION TO METHYLENE [J].

DAVIDSON, ER ;

MCMURCHIE, LE ;

DAY, SJ .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (10) :5491-5496

[3] The stark effect from the point of view of Schroedinger's quantum theory [J].

Epstein, PS .

PHYSICAL REVIEW, 1926, 28 (04) :0695-0710

[4]

FREED KF, 1989, MANY BODY METHODS QU, P1

[5]

Gershgorn Z., 1968, INT J QUANTUM CHEM, V2, P751, DOI 10.1002/qua.560020603

[6] MANY-BODY PERTURBATION CALCULATION ON BE USING A MULTICONFIGURATION MODEL SPACE AND AN INTERMEDIATE HAMILTONIAN [J].

HEULLY, JL ;

DAUDEY, JP .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (02) :1046-1052

[7] MULTIREFERENCE MOLLER-PLESSET METHOD [J].

HIRAO, K .

CHEMICAL PHYSICS LETTERS, 1992, 190 (3-4) :374-380

[8] A STATE-SELECTIVE QUASI-DEGENERATE PERTURBATION-THEORY FOR THE ELECTRONIC-STRUCTURE OF MOLECULES [J].

HOFFMANN, MR .

CHEMICAL PHYSICS LETTERS, 1992, 195 (2-3) :127-134

[9] ITERATIVE PERTURBATION CALCULATIONS OF GROUND AND EXCITED-STATE ENERGIES FROM MULTICONFIGURATIONAL ZEROTH-ORDER WAVEFUNCTIONS [J].

HURON, B ;

MALRIEU, JP ;

RANCUREL, P .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (12) :5745-5759

[10] TEST OF A NEW MULTIREFERENCE MOLLER-PLESSET PERTURBATION-THEORY [J].

KOZLOWSKI, PM ;

DAVIDSON, ER .

CHEMICAL PHYSICS LETTERS, 1994, 222 (06) :615-620