[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
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post-doc @ IMPMC/UPMC - Université Paris 6
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previously:
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