On Aug 1, 2012, at 11:35 , Adriano Mosca Conte wrote: > in the last version of espresso I read that, among functionals, > there are > also hybrid ones, like B3LYP. I did not find further information > about it > on the manual.
there is something in examples/EXX_example/ > How do they work? safely but slowly > Is it sufficient to generate a pseudo with a b3lyp functional there is currently no way to do this. You can use a BLYP PP. > P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
