ELECTRON-DENSITIES FROM THE BRUECKNER DOUBLES METHOD

Citation
Cm. Vanheusden et al., ELECTRON-DENSITIES FROM THE BRUECKNER DOUBLES METHOD, Theoretica Chimica Acta, 86(1-2), 1993, pp. 25-39
Citations number
28
Categorie Soggetti
Chemistry Physical
Journal title
ISSN journal
00405744
Volume
86
Issue
1-2
Year of publication
1993
Pages
25 - 39
Database
ISI
SICI code
0040-5744(1993)86:1-2<25:EFTBDM>2.0.ZU;2-I
Abstract
The concept of the Brueckner orbital is examined, following a resurgen ce of interest in wavefunctions constructed from them. The distinction between Self Consistent Field, Natural and Brueckner orbitals are dis cussed. Total electron densities are calculated for several examples, and correlation densities are studied. It is found that the Brueckner orbitals are more localised than SCF orbitals. The total electron dens ity constructed from the Brueckner reference determinant with Brueckne r orbitals gives qualitatively similar pictures as other correlated me thods. Brueckner orbitals are found to show dissociation well.