Subject: Re: CCL:BBSE corrections

From: Pedro Salvador <[email-masked]>
Date: Wed, 31 Jan 2001 10:21:59 +0000

Sean,
Which energy are you talking about? The energy of the complex or the
interaction energy? In any case, the energy of the complex should
increase after correction (less negative) so that the interaction energy
decreases. Of course,the correction depends on the geometry were you
apply it but, by definition, is not possible that the interaction energy
is larger(energy of the complex is more negative) after correction.
If it happens it can be due to:
a) If you're using the counterpoise method, the state, spin, etc.. of
the monomer and the corresponding monomer + ghost orbital calculation
are different.
b) There is simply a bug in the program (I remember having lots of
problems with Gaussian and pseudopotentials...)

Hope it helps

Pedro
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