Subject: a second question:BSSE/pseudo

From: Valentina Vetere <[email-masked]>
Date: Wed, 21 Jun 2000 10:42:52 +0200 (MET DST)

Hello,
first I'd like to add one point to my summary on BSSE/pseudopotential

As Doug Fox wrote there is a problem with the Rev.A7 of G98:` There was a bug
with Rev. A.7 where you actually need to supply two blank lines
after the Massage input, fixed with Rev. A.9 if you have it.'
So also massage keyword in now rigth working for my system..

second, I'd like to ask your opinion on this point:

To perform a BSSE calculation on systems containing heavy elements decribed by
core potentials and valence basis sets happend that when the heavy atom is
considered a ghost only valence basis set appears (I mean core potential have
to be eliminate from the input because it is describing electron on the atom
that we are now considering a ghost)..Is that procedure `theoretically' right?

What I'm calculating if there is no more core operator acting on valence basis
set..? Could not arrive that the error coming from this approximation is bigger
than the correction I'm trying to calculate?

Thanks
valentina

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Vetere Valentina             e-mail:[email-masked]
DRFMC/SCIB/RI2M                 Tel(office):04-76-88-35-78                     
       
CEA_Grenoble

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