Author Topic: How to search for transition state when cosmo model is used?  (Read 8874 times)

hbx

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How to search for transition state when cosmo model is used?
« 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

Arnim

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Re: How to search for transition state when cosmo model is used?
« Reply #1 on: December 21, 2008, 11:28:07 PM »
Hi,

how about using NumForce?

Cheers,
Arnim

cest_la_vie

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Re: How to search for transition state when cosmo model is used?
« Reply #2 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!

Arnim

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Re: How to search for transition state when cosmo model is used?
« Reply #3 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

cest_la_vie

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Re: How to search for transition state when cosmo model is used?
« Reply #4 on: October 20, 2010, 06:32:27 PM »
Thank you Arnim, that works