DIAGRAMMATIC MANY-BODY PERTURBATION EXPANSION FOR ATOMS AND MOLECULES .4. 4TH-ORDER LINKED DIAGRAMS INVOLVING QUADRUPLY-EXCITED STATES

被引:24
作者
WILSON, S [1 ]
SILVER, DM [1 ]
机构
[1] JOHNS HOPKINS UNIV,APPL PHYS LAB,LAUREL,MD 20810
关键词
D O I
10.1016/0010-4655(79)90068-7
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
An algorithm is described for rigorously evaluating the fourth-order energy terms corresponding to linked diagrams involving quadruply-excited intermediate states which arise in the many-body perturbation series for the electron correlation energy of closed-shell atoms and molecules. The algebraic approximation is employed in which the single particle state functions are parametrized by expansion in a finite basis set. The algorithm is noniterative and enables the effect of quadruply-excited configurations on electron correlation energies to be estimated efficiently. © 1979.
引用
收藏
页码:47 / 50
页数:4
相关论文
共 10 条