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

[hbx]

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]

Hi,

how about using NumForce?

Cheers,
Arnim

[cest_la_vie]

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]

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]

Thank you Arnim, that works