[molpro-user] b3lyp as implemened in Gaussian

Wheeler, Dr M.D. mdw10 at leicester.ac.uk
Thu Mar 3 14:08:59 GMT 2005

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?


Dr. Martyn D. Wheeler
Department of Chemistry
University of Leicester
University Road
Leicester, LE1 7RH, UK.
Tel (office): +44 (0)116 252 3985
Tel (lab):    +44 (0)116 252 2115
Fax:          +44 (0)116 252 3789
Email:        martyn.wheeler at le.ac.uk

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