Indirect spin-spin coupling

Hossam Elgabarty hossam.e... at
Fri May 27 13:50:51 UTC 2016


When calculating the isotropic spin-spin coupling, one gets a file 
"". The file lists the coupling values in units of Hz. But 
it seems to me that it actually gives the reduced spin-coupling constant, 
which then needs to be scaled (by a factor involving the gyromagnetic 
ratios of the two nuclei), in order to get the j-coupling in frequency 
units, am I correct?

A related question that is also relevant for hyperfine couplings: I can see 
that periodic_table.F contains only the gyromagnetic ratio of one isotope 
per element, is it possible to specify a different isotopic gyromagnetic 
ratio (e.g. in the %KIND section)?

Best Regards,


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