[Pw_forum] B3LYP: two conflicting matching values
Lorenzo Paulatto
paulatto at sissa.it
Fri Mar 26 12:08:30 CET 2010
On Fri, 26 Mar 2010 12:07:15 +0100, Carlo Nervi <carlo.nervi at unito.it>
wrote:
> P.S.: the same happens using the atomic_doc/paw_library/input/C.in by
> Lorenzo Paulatto if you modift dft='PBE' into dft='b3lyp'.
PAW does not support BLYP nor exact exchange (yet?) so don't waste your
time on that.
Unluckily, I have no clue about your primary question.
regards
--
Lorenzo Paulatto
*** Note: my affiliation has changed! please send future
correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***
post-doc @ IMPMC/UPMC - Université Paris 6
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previously:
phd student @ SISSA & DEMOCRITOS (Trieste)
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