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
"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.
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