Dear Jason

If you have online access to Coordination Chemistry Reviews (Elsevier),
there is an article by us in the "Articles in Press" section with the
title "Double perturbation theory: a powerful tool in computational
coordination chemistry". Is has a section on ESR with a number of
references that you might find useful. However, we have focused on
applications to transition metal complexes.

http://www.sciencedirect.com/science/journal/00108545

If you don't have download permission I can email you the manuscript.

Best regards,
Jochen

On Sat, 5 Apr 2003, Jason DAcchioli wrote:

> Hey all,
> I was wondering if anyone has done any sort of work with
> calculating ESR nuclear magnetic dipole hyperfine interactions
> (A-tensors)? I've searched for benchmarking studies, but so far, that's
> been a fruitless endeavor. I'm using the ESR keyword, but thus far,
> haven't gotten great comparisons. Any help anyone has to offer would be
> greatly appreciated!
>
> Cheers,
>
> Jason
>
> *********************************
> Jason D'Acchioli
> Graduate Student
> Department of Chemistry
> The Ohio State University
> 120 West 18th Avenue
> Box 74
> Columbus, Ohio
> 43210
>
>
> "Don't let Krusty's death get you down, boy. People die all the time,
> just like that.
> Why, you could wake up dead tomorrow! Well, good night."
> - Homer Simpson
>
>

-----------------------------------------------------
  Dr. Jochen Autschbach

  Lehrstuhl fuer Theoretische Chemie
  Universitaet Erlangen-Nuernberg
  Egerlandstr. 3
  D-91058 Erlangen
  Germany

  EMail : jochen.autschbach_at_chemie.uni-erlangen.de
  Phone : (+49)-9131-85-25021
  FAX : (+49)-9131-85-27736
  WWW : http://www.chemie.uni-erlangen.de/autschbach
-----------------------------------------------------
Received on 2003-04-09 14:20:42