Dear Wien2k users/team
When optimizing some structure I sometimes find an observable
differences between my computations and the published results in
literature!!!!
As I know DFT calculations are carried out for the ground state which
should be different from experimental conditions.
Therefore, should I accept the computational results at all or within
some range???
Thanks a lot for your help
Yours
Dr. Tarek Hammad.
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
