[CPMD-list] BLYP instead of B3LYP

Mikhail Suyetin msuyetin at gmail.com
Tue Jan 8 07:07:04 CET 2008


Dear CPMD'ers,
 I need to perform calculations of hydrogen adsorption,
but I did not find appropriate B3LYP functional in CPMD.
The question is can I use BLYP functional  instead of B3LYP for
hydrogen adsorption simulation?

--
Best,
Mikhail Suyetin


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