TURBOMOLE Users Forum

TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: hbx on December 18, 2008, 04:50:38 PM

Title: How to search for transition state when cosmo model is used?
Post by: hbx on December 18, 2008, 04:50:38 PM

Because the turbomole can not performed analytic calculation of force constant when solvent effect (COSMO) is considered.

So, I want to know how to search for transition state with COSMO?

Anyone knows that ?

Thanks in advance!

Hong-bin Xie

Title: Re: How to search for transition state when cosmo model is used?
Post by: Arnim on December 21, 2008, 11:28:07 PM

Hi,

how about using NumForce?

Cheers,
Arnim

Title: Re: How to search for transition state when cosmo model is used?
Post by: cest_la_vie on September 19, 2010, 10:48:54 AM

Hi Armin,

How to use Numforce, can you show me the step.
- is it use NumForce to evaluate before jobex -trans ?
(but it does not work for me, TM 6.02)

Thanks!

Title: Re: How to search for transition state when cosmo model is used?
Post by: Arnim on September 22, 2010, 05:22:03 PM

Hi,

yes, in this case the Hessian has to be computed, before running jobex.
First, run 'ridft', 'rdgrad', then
'NumForce -ri -c'.
'cp numforce/control .'
'cp numforce/hessian .' and then
'jobex -ri -trans'
This should do the trick.

Best
Arnim

Title: Re: How to search for transition state when cosmo model is used?
Post by: cest_la_vie on October 20, 2010, 06:32:27 PM

Thank you Arnim, that works