Problems with TPSS functional and multiple basis sets...

tusa matte... at
Tue Oct 9 09:56:12 UTC 2007

We were testing various exchange correlation functional to have a
 understanding in the Van Der Waals forces in our system...However, we
 found some strange results: when I do the single point calculation of
 the hydrogen atom in TPSS, the energy results to be "not a number",
 while the single point of a proton converges without problems and so
 the proton and hydrogen atom when calculated in BLYP...Why does this

Also, we have been trying, with no success, to have a geometry
optimization calculation using GHT basis sets and potentials for some
 atom in the system and all electron basis and potential or some other
 We get a message error for the xc derivatives. There is a way to use
 different kinds of basis sets and potentials for the different atoms
 a system?

Matteo Tusa

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