From:	Eduard Matito <eduard-.at.-stark.udg.es>
Date:	Wed, 08 Sep 2004 18:14:54 +0200
Subject:	Problem with GAMESS aimpac-like wfn

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.

--

-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-
 Todas las cosas que existen, se persiguen con mas animo que

se disfrutan
                 El mercader de Venecia. William Shakespeare
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Qui vol fer quelcom troba un mitj`, qui no vol fer-ho troba

una excusa.
                                             Proverbi .,at,.rab
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 Eduard Matito Gras
 M4 - IQC (Institut de Qummica Computacional)
 Universitat de Girona
 Campus Montilivi
 17071 Girona, CATALONIA (Spain)
 Voice: +34.972418358
 Cellular:  +34.605458966
 FAX   +34.972.418356
 Web page: http://iqc.udg.es/~eduard/
 e-mail: eduard-.at.-iqc.udg.es
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