TS from dimer method - making sure it connects reactant/product

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arosen
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TS from dimer method - making sure it connects reactant/product

Post by arosen » Tue Dec 05, 2017 4:48 pm

Is there any way to confirm that a TS found via the dimer method (e.g. after a rough NEB run) does indeed connect the proposed reactant and product?

graeme
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Re: TS from dimer method - making sure it connects reactant/product

Post by graeme » Tue Dec 05, 2017 6:27 pm

You can make small displacements forward and backwards along the negative mode at the saddle and then minimize these two configurations. We have a script called dimmins.pl to set up these calculations.

arosen
Posts: 23
Joined: Sat Oct 14, 2017 4:30 am

Re: TS from dimer method - making sure it connects reactant/product

Post by arosen » Tue Dec 05, 2017 7:54 pm

Fantastic, thank you! That will work perfectly.

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