B3LYP

Matt McGrath obfis... at gmail.com
Wed May 30 04:15:14 CEST 2012


Hello everyone.  I'm doing some test calculations with BLYP vs. B3LYP, and 
I have a question about B3LYP.  In some of the regtest files, I see the 
following line.

"These are the coefficients used for B3LYP using VWN5, this is recommended 
but doesn't match the default Gaussian definition"

In others, this line

"These are the coefficients used for B3LYP using VWN3, this is the default 
Gaussian definition, but not recommended"

I understand that VWN3 is used in Gaussian by default, but I'm wondering 
who recommends using VWN5?  The paper I found on the subject (Hertwig and 
Koch, Chem. Phys. Lett. 268, p. 345--351 (1997)) seems to recommend using 
VWN3, although they say the situation might be different for more 
complicated or transition metal containing compounds.

Thanks!


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