Subject: CCL: Can I get ESR spectra from ab-initio calculs?

From: "Jaroslaw Panek" <[email-masked]>
Date: Mon, 14 Apr 1997 12:07:01 GMT+1

Hello CCL-ers:
    
Does anyone of you know, how to obtain ESR hyperfine tensors from ab-
initio results (e.g. Gaussian94 .wfn file). I know that isotropical
hyperfine splittings are calculated from Fermi contact analysis, but
what about anisotropic part?

Thanks for any help

Jaroslaw Panek
Faculty of Chemistry
Univ. Wroclaw, Poland
[email-masked]

---

From: Dale Andrew Braden <[email-masked]>
Date: Mon, 14 Apr 1997 07:26:47 -0700 (PDT)

Dear Jaroslaw,

Vincenzo Barone posted a modification to the Gaussian code a few weeks ago
which will produce a nicely formatted, complete ESR analysis.  Check the
CCL archives.

Even without the modification, you can get the anisotropic hfc components
for each atom by specifying "Prop=EFG IOp(6/17=2,6/26=4)" and the
appropriate option to the Density keyword, if necessary, in the route
section. This tells Gaussian to calculate only the electronic component of
the electric field gradient integrals for the nuclei, using the spin
density matrix.  You'll see a section in the output called "Electric Field
Gradient -- (tensor representation) -- Eigenvalues"  that will contain the
<r-3> values for the nuclei. 

All the best,

Dale

Dale Braden
Department of Chemistry
University of Oregon
Eugene, OR 97403-1253
[email-masked]