Subject: HYPERFINE vs G TENSOR CALCULATION CONFUSION

From: [email-masked]
Date: Sat, 3 Oct 1998 14:26:11 +0100 (BST)

The recent answers concerning Dr Jensen's query on g-tensor calculation 
have probably created more confusion for the inexperienced in this field. 
Many of the answers referred to anisotropic HYPERFINE tensor calculations 
which have been relatively easy to calculate for some years using 
programs such as G94 using the keywords PROP IOP(6/17=2, 6/26=4).  Papers 
>from my own group dating back to 1996 have discussed these data for large
biological free radicals:

1.  O'Malley, P.J; Collins, S.J.  Chem Phys Lett 1996, 259, 296
2.  O'Malley, P.J, Chem Phys Lett 1996 262 797
3.   O'Malley, P.J. J. Phys. Chem. A, 1997, 101, 6334
4.  O'Malley, P. J. J. Phys Chem. A, 1997, 101, 9813
5.  O'Malley, P.J. J. Phys  Chem  A, 1998, 102, 248
There has also been extensive work done by Leif Erikkson's group in Sweden

g-tensor calculations on the other hand are currently in their infancy 
and as far as I am aware are limited to quite specific codes and are not 
generally available. 

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Patrick J O'Malley
Department of Chemistry               Learn from the mistakes of others.
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