Subject: Problem with imaginary frequency in path calculation with MORATE

From: [email-masked] (Sandra Wauters)
Date: Mon, 4 May 1998 09:50:03 +0200

Hi there,

We are dealing here again with a little problem.
We are trying to run a MORATE7.8.1 job.
During the path calculation an imaginary frequency is encountered which is not
located in the saddle point.  This imaginary frequency is probably due to 
little vibrations during the VTST path calculation and is quite small (about
30).  Whenever such an imaginary frequency is encountered, the program sets
the vibration partition function equal to 10E10.  This causes the rate
to be a lot higher.  Does the fact that this happens, change anything to the 
position of the dividing surface in the VTST calculation ?
Does anyone know if the factor 10E10 can be put equal to 1 and if not, can we
just divide the rate by the factor 10E10 without introducing large errors ?

With kind regards,

Sandra Wauters

PhD student
Laboratorium voor Petrochemische Techniek
Universiteit Gent
Krijgslaan 281, S5
9000  Gent