HYPERFINE vs G TENSOR CALCULATION CONFUSION

[patrick[ AT ]trigger.ch.umist.ac.uk]

 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
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