Using the B97-D functional

Michael Fischer domm... at
Sat Mar 31 14:32:06 UTC 2012

Hello everyone,

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.

Thank you,

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