Page 1 of 1

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

Posted: Tue Dec 05, 2017 4:48 pm
by arosen
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?

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

Posted: Tue Dec 05, 2017 6:27 pm
by graeme
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.

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

Posted: Tue Dec 05, 2017 7:54 pm
by arosen
Fantastic, thank you! That will work perfectly.