z1754736 Changing Isotopic Mass with DMol3
Hi,
I've been changing atomic masses using the Element Properties dialog. However, when I run a DMol3 calculation, the .outmol file shows the mass of the element as unchanged. This method worked fine for CASTEP, but I cannot figure out how to apply this change for DMol3.
Any help would be greatly appreciated.
Thank you.
I've been changing atomic masses using the Element Properties dialog. However, when I run a DMol3 calculation, the .outmol file shows the mass of the element as unchanged. This method worked fine for CASTEP, but I cannot figure out how to apply this change for DMol3.
Any help would be greatly appreciated.
Thank you.
Materials Studio
The different masses are taken into account for the frequencies when Tools->Vibrational_Analysis->Calculate is used to calculate the frequencies.