Subject: Re: CCL:basis sets for NMR in KS-DFT

From: Oliver Kohlbacher <[email-masked]>
Date: Fri, 19 Feb 1999 10:41:18 +0100

> 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?

I have two papers in mind, one quite recently which is only dedicated to DFT:
  Buehl, Kaupp, Malkina, Malkin: J. Comput. Chem., 20, 91-105(1999)

and another comparing DFT/HF and differnt methods (GIAO/CSGT):
  Chesseman, Trucks, Keith, Frisch: J. Chem. Phys., 104, 5497(1996)

Regards,
  Oliver

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 Oliver Kohlbacher   ([email-masked])
 Max-Planck-Institut fuer Informatik, Im Stadtwald, 66121 Saarbruecken
 Tel.: 0681-9325-505 Fax: 0681-9325-199