[ADF列表]具有数字频率的同位素替换

Georg Eickerling. Georg.eickerling在physik.uni-augsburg.de.
THU 12月12日14:04:51 CET 2019

Dear all,

I have run a (quite lengthy) numerical frequency job, in which I let ADF
generate atomic fragments automatically, so all hydrogens are of the same
fragment type "H".

Now I want to replace two hydrogen atoms by D to get the isotope shift of the
according frequencies. Using the IsotopicShift key is not an option due to the
numerical freqs.

But if I just replace some (or one) of the H by D and restart from my TAPE21,
I get

ERROR DETECTED: restart FREQ has wrong IDFREE

This seems to be related to what is stated in the NH3 example file:

"If you want to replace only one fragment then the original calculation must
be performed the same way, with different fragment names."

Is there really no way I can restart a freq-job to get the isotope shift if I
did not already foresee this and thus used different names for the fragments
in the original run?

Thanks for clarification and best regards,

Georg


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