[Wien] optimization vs experiment

 

tarek Thu, 06 Aug 2020 13:44:54 -0700

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.

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20346.html