Subject: Re: CCL:calculation of HFS constants

From: Steven Creve <[email-masked]>
Date: Thu, 2 May 1996 10:04:46 +0100 (NFT)

Hi!

Gaussian yields the Fermi-contact integral which is needed to calculate 
the isotropic couplings. You just have to multiply the Fermi contact 
integral by the appropriate g-factors, etc....

MELDF can calculate hfcc's from MRCI functions.

> Dear collegues,
> 
> I wish to calculate theoretical hyperfine splitting constants on the 
> basis of ab initio calculation results (spin densities, charge densities, 
> geometries) done for radical species. What program can do this or how can 
> it be done?
> Thank you!
> 
> 

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Steven Creve                       [email-masked]
Labo Quantumchemie                 [email-masked]
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