CALCULATION OF EFFECTIVE HAMILTONIANS USING QUASI-DEGENERATE RAYLEIGH-SCHRODINGER PERTURBATION-THEORY (QD-RSPT)

被引：51

作者：

HEGARTY, D

ROBB, MA

机构：

[1] Department of Chemistry, Queen Elizabeth College, London, W8 7AH, Campden Hill Road

来源：

MOLECULAR PHYSICS | 1979年 / 37卷 / 05期

关键词：

D O I：

10.1080/00268977900101061

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 quasi-degenerate Rayleigh-Schrodinger perturbation theory (QD-RSPT) proposed by Brandow [3] is rederived in matrix form. An approximate computational method is proposed which includes the diagonal energy renormalizations (the diagonal folded diagrams) to infinite order. Several numerical examples are presented which illustrate the numerical stability of the method. © 1979 Taylor & Francis Group, LLC.

引用

页码：1455 / 1468

页数：14

共 21 条

[1] REDUCED PARTITIONING PROCEDURE IN CONFIGURATION INTERACTION STUDIES .2. EXCITED-STATES [J].