Subject: MOPAC calculations

From: "Philippe CHAVATTE" <[email-masked]>
Date: Tue, 15 Jun 1999 14:03:53 +0200

Dear CCLers,

I encounter some problems with MOPAC geometry optimizations which abort
because small changes in internal coordinates causing a large change in the
distance between chemically-bound atoms.
I would appreciate any suggestion on how to renumber the atoms.

Best regards.

P. CHAVATTE

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Dr Philippe CHAVATTE
Institut de Chimie Pharmaceutique Albert Lespagnol
BP 83
59006 LILLE CEDEX
FRANCE

E-Mail : [email-masked]