Re: CCL:A question on DFT

[Christoph.van.Wuellen ( ( at ) ) ruhr-uni-bochum.de]

Yes, any density can be represented as a single slater determinant
 (this is actually very easy to be seen) -- however you need a
 complete one-particle basis set to represent the orbitals.
 The thing to keep in mind is that in general there is no single slater
 determinant BUILT FROM ORBITALS EXPANDED IN A GIVEN BASIS SET, which
 represents the density of, say, the full-CI wavefunction in the
 same basis set.
 ---------------------------+------------------------------------------------
 Christoph van Wullen       | Fon (University):  +49 234 32 26485
 Theoretical Chemistry      | Fax (University):  +49 234 32 14109
 Ruhr-Universitaet          | Fon/Fax (private): +49 234 33 22 75
 D-44780 Bochum, Germany    | eMail: Christoph.van.Wuellen ( ( at ) )
 Ruhr-Uni-Bochum.de
 ---------------------------+------------------------------------------------