HCTHxxx functionals, potentials, basis and some water

Alin Marin Elena alinm... at gmail.com
Thu Sep 30 18:26:20 UTC 2010

Evening all,

I am trying to play with some water, that later may get a molecule or
two of acid.
In order to setup the game I was thinking to play with the HTCH functionals.

Now let me summaries my understanding for setting up the potential and
the basis set.

Once I choose the functional I will need a GTH potential consistent
with my choice. I should use the potential tool offered is potentials
for my elements are not available.
I already went through the

I managed to converge the atom calculations using the 4.0/5.0 trick.
I wonder about the templates for the pseudopotential... The
instructions suggest to use the ones from the blyp C, why not the ones
generated by the atom program?

I find out that the pseudo program converges very slow... amoeba seems
to be tricked in some local minima (HCTH147 generating GTH for H). I
found that puzzling as I thought H will be the easiest element to
tackle (just a naive assumption?).

Then once this will end up well... I am thinking of optimizing a basis
set consistent with my functional and my potential. I have failed to
find any instructions to guide me through, any hints?



Without Questions there are no Answers!
Alin Marin ELENA
Advanced Molecular Simulation Research Laboratory
School of Physics, University College Dublin
Ardionsamblú Móilíneach Saotharlann Taighde
Scoil na Fisice, An Coláiste Ollscoile, Baile Átha Cliath
Room 318, UCD Engineering and Material Science Centre
University College Dublin
Belfield, Dublin 4, Ireland
alin.... at ucdconnect.ie, alinm... at gmail.com

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