Subject: Error message in AIM calculation in G94

From: [email-masked] (Pablo Vitoria)
Date: Sat, 5 Oct 1996 11:11:52 +0000

Dear colleagues,

While doing an AIM (Atoms in Molecules) calculation for pyridazinium cAtion
with the program G94, the following error message appeared when the program
was trying to locate the 6-membered ring critical point:

>>> Irreparable ring damage: the gap cannot be bridged
>>> Error termination via Lnk1e in /usr/local/g94/l609.exe.

The funny thing is that in a identical calculation with pyrazinium there
was no problem at all in locating the ring point.

Any suggestions about which the cause of this error may be?

Thank you very much for your help

Pablo Vitoria

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Pablo Vitoria Garcia
Departamento de Quimica Inorganica, Facultad de Ciencias
Universidad del Pais Vasco (UPV/EHU)
Apartado 644, E-48080 Bilbao
SPAIN
e-mail: [email-masked]
Phone: +34 4 4647700 Ext. 2450
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