Using the B97-D functional
domm... at gmx.de
Sat Mar 31 14:32:06 UTC 2012
does anybody have any experience with the usage of the B97-D
functional, using the (non-hybrid) Grimme reparameterization? I am
wondering which would be the most appropriate settings in the input
section BECKE97 (are the default settings ok, or is it necessary to
specify SCALE_C and SCALE_X). Moreover, I would like to know if there
is any information available which pseudopotentials are most suitable
for this functional.
Any help will be greatly appreciated.
More information about the CP2K-user