Problems with TPSS functional and multiple basis sets...
tusa
matte... at unifi.it
Tue Oct 9 09:56:12 UTC 2007
We were testing various exchange correlation functional to have a
better
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
so
the proton and hydrogen atom when calculated in BLYP...Why does this
happen?
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
atom...
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
in
a system?
Thanks
Matteo Tusa
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