Application of the overlap model to calculating correlated exchange energies

被引：20

作者：

Hodges, MP ^{[1
]}

Wheatley, RJ ^{[1
]}

机构：

[1] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 326卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(00)00752-1

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：

We develop methods for approximating correlated exchange energies which require only Hartree-Fock self-consistent field (SCF) exchange energies and SCF and correlated charge density overlaps. We benchmark the methods using results calculated for the water dimer at the second-order Moller-Plesset (MP2) level using symmetry-adapted perturbation theory. Assuming that the exchange/overlap ratio is transferable between SCF and MP2 calculations gives a weighted RMS error of 3.2% with no fitted parameters. Including a single overall scaling parameter gives an error of 2.3%. (C) 2000 Published by Elsevier Science B.V.

引用

页码：263 / 268

页数：6