NEW POSSIBILITIES OF MOLLER-PLESSET PERTURBATION-THEORY FOR CALCULATING CORRELATION ENERGIES OF CLOSED-SHELL SYSTEMS

被引：0

作者：

GLUSHKOV, VN ^{[1
]}

TSAUNE, AY ^{[1
]}

机构：

[1] UKRAINIAN CHEM TECHNOL UNIV,KIEV,UKRAINE

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 1995年 / 36卷 / 01期

关键词：

D O I：

10.1007/BF02577742

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A new scheme for generating and selecting configurational wave functions (CWF) including the correlation effects is suggested Standard Moller-Plesset perturbation theory (SMP) is modified in such a way that the newly constructed CWF and the Hartree-Fock reference determinant are the eigenfunctions of a zero-order Hamiltonian. Possessing all advantages of SMP, the calculation scheme allows for more than 80% of the empirical correlation energy in the second order. The results for diatomic hydrides are comparable in accuracy to those obtained by the configuration interaction method.

引用

页码：1 / 5

页数：5

共 16 条

[1] MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].