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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2018-07-30 13:29:19
- dpvalverde
- Member
- Registered: 2018-02-25
- Posts: 5
Problems to optimize transition state using FindTS keywork
Dear all,
I have tried to optimized the transition states in the excited state of 7-azaindole dimer, finding the concerted and stepwise mechanics. I have employed FindTS keywork in Slapaf using two constraints in gateway module. However, slapaf module shows a warning: "FindTS specified, but no TSConstraints. It is highly recommended to use TSConstraints in SLAPAF instead of (or in addition to) global constraints when using FindTS. TSConstraints will be lifted in the final TS search.". I did not see in nowhere how to use this keyword. How can I use this keyword? Furthermore, is there a QST2 or QST3 implemented in molcas? I am having some problems in finding the transitions states and if you have any tip I would very much appreciate it.
Best Regards,
Danillo
Last edited by dpvalverde (2018-07-30 13:30:32)
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#2 2018-07-30 19:54:32
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Problems to optimize transition state using FindTS keywork
For TSConstraints see http://molcas.gitlab.io/doc/sphinx/user … lapaf.html
There is no QST, but you could try the "saddle method": http://molcas.gitlab.io/doc/sphinx/user … timization
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