Subject: calcn of ESR coupling constants

From: Dale Braden <[email-masked]>
Date: Tue, 18 Feb 1997 09:39:33 -0800 (PST)

Dear CCL,

Does anybody know how to get Gaussian 94 to calculate the ESR
*anisotropic* coupling tensor elements?  Or, given an LCAO-MO wavefunction
and appropriate density matrices, does anybody have the equations (or a
reference) for calculating the anisotropic tensor elements from this
information? 

I'll summarize.

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