Subject: Gamess: orientation of molecules

From: Francois Dupradeau <[email-masked]>
Date: Tue, 16 Jan 2001 11:10:11 +0100

Dear all,

        I try to optimize a small structure using GAMESS (using Cartesian
coordinates and C1 symetry). I realized that "sometimes" GAMESS inverts (X
axis is inverted, I think...) the structure before to optimized it. The
problem is that it looks like that it depends on the coordinates of the
starting structure (the starting structure is always the same structure,
only the coordinates change...) provided in the GAMESS input.

        Is it possible to PREDICT if the axis inversion will take place or
not before to optimize this structure ? 
        (if yes, HOW ?)

        I think it important to calculate the electrostatic potential...

Thanks,
Best regards,
Francois
 --
F.-Y. Dupradeau            
http://www.u-picardie.fr/UPIC/UPJV/recherche/labos/bpd/fyd.htm