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Treatment of Solvation Effects with COSMO
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How to search for transition state when cosmo model is used?
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Topic: How to search for transition state when cosmo model is used? (Read 10199 times)
hbx
Newbie
Posts: 1
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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
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Arnim
Developers
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Posts: 253
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Re: How to search for transition state when cosmo model is used?
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Reply #1 on:
December 21, 2008, 11:28:07 PM »
Hi,
how about using NumForce?
Cheers,
Arnim
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cest_la_vie
Newbie
Posts: 7
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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!
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Arnim
Developers
Sr. Member
Posts: 253
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Re: How to search for transition state when cosmo model is used?
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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
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cest_la_vie
Newbie
Posts: 7
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Re: How to search for transition state when cosmo model is used?
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Reply #4 on:
October 20, 2010, 06:32:27 PM »
Thank you Arnim, that works
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TURBOMOLE Users Forum
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Treatment of Solvation Effects with COSMO
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How to search for transition state when cosmo model is used?