From NWChem
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5:23:19 AM PST  Sun, Feb 21st 2016 

Hello Admins and Members
I am trying to find the dielectric constant of a complex using the Claussius Mossotti formula. While all the other parameters can be either calculated and referred to from litt. I am not sure how the find the density in this case. I know that density for a system is (may be) an experimentally calculated quantity present in the cif file (Tvv vectors) which takes into consideration the packing of the crystal. If I need to calculate the density for use in a classical formula, How should it be done?
Also to be noted is that the CM formula has the Molar mass term in conjunction with density. So, mass = Molar mass divided by the volume of the cell seems strange in this case.
Please help me rectify this issue.
Thank you!
Mic



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