Subject: basis sets for NMR in KS-DFT

From: Wolfram Koch <[email-masked]>
Date: Thu, 18 Feb 1999 18:09:17 +0100 (NFT)

Hi there,
is anyone aware of a systematic study exploring the
basis set dependence of NMR chemical shift calculations
(or of other magnetic properties, such as ESR g-tensors)
in the context of DFT? Is there a consensus of what kind
of basis set (size of valence space, polarization, diffuse
functions) is appropriate?
Thanks,
Wolfram
-- 
_________________________________________________________________________

 Prof. Dr. Wolfram Koch     Institut fuer Organische Chemie, Sekr.C3
                            Technische Universitaet Berlin
                            Strasse des 17.Juni 135, D-10623 Berlin
                            Fon: +49 30 314 27870, Fax: +49 30 314 21102
                            e-mail: [email-masked]
_________________________________________________________________________