TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: lsikk on April 18, 2007, 11:59:22 AM

Title: finding saddle points with jobex -trans
Post by: lsikk on April 18, 2007, 11:59:22 AM

Hi

I try to find a transtion state for oxydative addition of Pd(PH3)2 and CH2=CHCl
I used define and prepared the input the same way as for the search for minimum and used the following command :    nohup jobex -trans -ri -c 900&
As I understand -trans keyword should tell jobex to search for the saddle point, but the program optimizes the structures to the minimum not the saddle point.
Now the question:
1) Have I done this thing right and the problem is that the starting geometry is too far away from the TS?
2) How to find the TS with statp thingie? (what is the right command and how to define)

Thanks
Lauri

Title: Re: finding saddle points with jobex -trans
Post by: antti_karttunen on April 18, 2007, 12:52:02 PM

Hi,

have you already read the chapter on transition states in the Turbomole tutorial? It gives a good overview of transition state search with concrete examples. The tutorial can be found from http://www.cosmologic.de/data/Turbomole_Tutorial_59.pdf

Title: Re: finding saddle points with jobex -trans
Post by: lsikk on April 30, 2007, 12:43:24 PM

Helloo

I have a question about this tutorial.
on the beginning of page 43 I have to enter stp menu and then enter ON. Theres no such command - Do i have to turn on cartesian coordinates or is it something else?

Thanks 

Title: Re: finding saddle points with jobex -trans
Post by: antti_karttunen on May 01, 2007, 11:34:27 AM

Hi,

I guess you can just ignore the command "on". Setting the value of itvc as explained in the tutorial should be enough.