Subject: VibRot calculation problem with Gaussian

From: Marma Eugenia Sanz <mesanz^at^qf.uva.es>
Date: Tue, 4 May 2004 11:03:57 MET

Hi to all, I had a problem when I tried to calculate vibration-rotation 
coupling in a linear molecule using Gaussian, and I wonder if somebody can 
give me any advice on it. The calculations were run at the MP2 level of 
theory, with the following line in the route section for the job:

#MP2/6-311++G(d,p) Opt=Z-matrix density=current Freq=(VibRot)

The job run perfectly until it got to the Freq calculation part. It calculated 
the harmonic frequencies and the zero-point correction, but it stopped when it 
began the vibro-rotational analysis saying that an arithmetic exception 
occurred.

Any help will be greatly appreciated.

Sincerely,

Marma E. Sanz
Departamento de Qummica Fmsica y Qummica Inorganica
Universidad de Valladolid
Prado de la Magdalena, s/n
47005 Valladolid (Spain)

Email:
mesanz^at^qf.uva.es