[RMCProfile-users] Using gpar_to_tot_gen

[Sumit Khadka]

Hello,

I apologize if this question has been asked already.

I am trying to calculate theoretical PDF by using gpar_to_tot_gen program.
I already have my partial PDF files as well.The use of this program
requires knowledge of the scattering coefficients corresponding to each
pair of atoms , eg for SF6, one coefficient each corresponding to S-S, S-F,
and F-F pairs.

Does the scattering coefficient for the bond mean the Faber-Ziman weighting
coefficients calculated as (C_a * C_b * B_a * B_b)/ <B>^2 where C_i is the
concentration of atom i, B_i is the scattering length of atom i and <B>
represents the average scattering length of all the atoms involved?

Thanks,
Sumit Khadka
University of Houston, Houston, TX
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