GENERALIZED RAYLEIGH-SCHRODINGER PERTURBATION-THEORY IN MATRIX FORM

被引:12
作者
BESALU, E
CARBO, R
机构
[1] Institute of Computational Chemistry, University of Girona, Girona
关键词
D O I
10.1007/BF01277573
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The nested summation symbols (NSS) formalism is used as a starting point to formulate a completely general Rayleigh-Schrodinger perturbation theory (RSPT) scheme. In order to make the theoretical framework practical from a computational point of view, the matrix form for the theory is given in every case. As a result, an algorithmic iterative recipe to compute eigenvalue and eigenvector corrections up to any order is described. Degenerate systems are also treated. At the same time the described procedure allows the computation of eigenvalue and eigenvector derivatives with respect to a set of parameters.
引用
收藏
页码:397 / 406
页数:10
相关论文
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