THE FEENBERG SERIES - AN ALTERNATIVE TO THE MOLLER-PLESSET SERIES

被引：51

作者：

SCHMIDT, C ^{[1
]}

WARKEN, M ^{[1
]}

HANDY, NC ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,CHEM LAB,CAMBRIDGE CB2 1EW,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 211卷 / 2-3期

关键词：

D O I：

10.1016/0009-2614(93)85197-V

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 Feenberg series is reintroduced as a perturbation series with improved convergence characteristics for quantum-chemistry calculations. It is defined through a scaling of H0, the parameter being defined such that the third-order correction is zero. The Feenberg series is suggested as an improvement to the Moller-Plesset series, the fourth-order energy being trivially obtained in terms of MP2, MP3 and MP4 energies. Benchmark studies are reported, where it is found that if MP3 < 0, then the Feenberg fourth-order energy is better than the MP energy at fifth order, and if MP3 > 0, the perturbation series is smoothed.

引用

页码：272 / 281

页数：10

共 31 条

[1] FEENBERG-GOLDHAMMER PROCEDURE AND GEOMETRIC APPROXIMATION IN HARTREE-FOCK PERTURBATION THEORY [J].