Re: CCL:Summary:Trasition Metals NMR shifts

[Georg Schreckenbach <"h.g.schreckenbach" #*at*# dl.ac.uk (Georg Schreckenbach)>]

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