VARIATIONAL ANSATZ FOR EFFECTIVE-HAMILTONIANS - SOLUTION OF CONVERGENCE PROBLEM VIA THE INTERMEDIATE HAMILTONIAN APPROACH

被引：8

作者：

GADEA, FX

ZAITSEVSKII, AV

机构：

[1] Laboratoire de Physique Quantique, Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes, Université Paul Sabatier, 31062 Toulouse Cedex

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 191卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(92)85371-G

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 variational intermediate Hamiltonian approach is developed on the basis of the quasi-Rayleigh-Schrodinger quasi-degenerate perturbation theory. The results of test applications to ab initio calculations of molecular excited states are discussed. The new approach is able to produce rapidly and monotonically convergent sequences of energy estimates while the ordinary variational effective Hamiltonian method suffers from catastrophic divergencies in the presence of intruder states.

引用

页码：77 / 81

页数：5

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