Subject: CCL : wavefunction files and 100

From: hocquet^at^ccr.jussieu.fr
Date: Thu, 15 Apr 2004 18:56:33 +0200

Dear CCLers,
I have been unsuccessfully trying to read with an AIM analysis program 
(AIM2000) various  wavefunction .wfn files.
After examination of the text .wfn files, it appears that when the calculated 
structure has more than a hundred atoms, a space between digits is missing in 
the "centre assignments" columns (counting from centre number 100) , thus 
making the whole file unreadable.
After editing the .wfn file, the program can read it....but fails to converge 
while searching for critical points.
So my question is : are the two events linked or is it that my particular 
molecule density has some strange spatial configuration, or is it that AIM2000 
fails to cope with such big files or both ?
Thanks in advance,

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Alexandre Hocquet

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Laboratoire de Chimie-Physique Macromoleculaire
UMR CNRS-INPL 7568  BP 451 54001 Nancy cedex
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http://www.ensic.inpl-nancy.fr/ENSIC/LCPM/

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Ecole Europienne d'Inginieurs en Ginie des Matiriaux
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