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Differences between ab initio and density functional electron densities

✍ Scribed by Ester Ortiz-Henarejos; Emilio San-Fabián

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
214 KB
Volume
61
Category
Article
ISSN
0020-7608

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✦ Synopsis

We analyzed the energy contributions and the spatial distribution differences of several electron densities of atoms and small molecules. The results show the insensitivity of local spin density correlation functionals in respect to differences in the electron densities. On the other hand, significant changes in one-electron and two-electron energy contributions are observed, although both compensate each other. The projection of the differences between these electron densities, referred to as the Hartree᎐Fock density, shows a qualitative resemblance between multideterminantal and Kohn᎐Sham wavefunctions. Finally, a comparative analysis of the optimized conformational parameters obtained using several methods shows that the inclusion of the correlation energy in SCF or in post-SCF procedures gives similar results and that the exchange potential is more important than is the correlation potential to improve these conformational parameters.

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