Re: CCL:Summary:Trasition Metals NMR shifts
- From: Georg Schreckenbach <"h.g.schreckenbach" #*at*#
dl.ac.uk (Georg Schreckenbach)>
- Organization: CLRC Daresbury Lab
- Subject: Re: CCL:Summary:Trasition Metals NMR shifts
- Date: Mon, 04 Jun 2001 17:40:13 +0100
Dear Dr. Tamulis,
(and sorry for posting this to the list - the E-mail was not
given in the summary)
> Dr. Arvydas Tamulis wrote:
> > We are doing now not good proton NMR calculations of biliverdine
> > derivatives using Gaussian 98.
> > Not good, because G98 in principle does not account most relativistic
> > terms in open shell systems.
You can do relativistic DFT-NMR calculation with the current version of
the ADF code (http://www.scm.com/) - in case you don't mind using
DFT .... I can send you some of our references in case you are interested.
Best regards, Georg