Subject: Problem with GAMESS aimpac-like wfn

From: Eduard Matito <eduard-.at.-stark.udg.es>
Date: Wed, 08 Sep 2004 18:14:54 +0200

Hi CCLers,

I've been using GAMESS (version 6 may 1998) to get AIMPAC-like 
wavefunction.
I've performed a CISD optimization (1), and after that with that 
geometry and orbitals I
have done a single point calculation (2) at the same level of theory. So 
that, wfn in (1) and
(2) should be the same (actually energy remains unaltered), but AIMPAC's 
one differ
on some signs coefficients, leading to different wfns and subsequent 
different results
when treated afterwards ... Have anyone find out such a result with GAMESS?
Any idea of which wfn is supposed to be the good one?

Thanks a lot for your help,
Eduard.

-- 

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una excusa.
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 Eduard Matito Gras
 M4 - IQC (Institut de Qummica Computacional)
 Universitat de Girona
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