[molpro-user] b3lyp as implemened in Gaussian

[Wheeler, Dr M.D.]

I came across this on the list and was wondering if there had been any further discussion of this issue???

>As best as I can tell, Molpro does not contain the VWN functional required
>to reproduce b3lyp as implemented by the people at Gaussian.  Instead, it
>can only do the 'b3lyp5' functional as found in Q-Chem.  Is this true, or
>is it possible to reproduce the Gaussian style b3lyp which has become the
>standard version?

>-Brian


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Dr. Martyn D. Wheeler
Department of Chemistry
University of Leicester
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