CCL: TS search algorithm code
- From: "Anja Muzdalo" <muzdalo%a%gmail.com>
- Subject: CCL: TS search algorithm code
- Date: Thu, 15 Mar 2018 14:28:45 -0400
Sent to CCL by: "Anja Muzdalo" [muzdalo=-=gmail.com]
Dear CCL Subscribers,
does anyone have tips on a generic transition state/structure search algorithm
one could use, by means of "feeding it" single point energy
evaluations from an external QM package? (an existing open-access code perhaps)
Any type of a TS algorithm would do the job (e.g. Newton-Rhapson local), since
we have a good idea of the geometry but have not implemented it for the QM
method we are using at the moment.
Thanks for any suggestions!
Best,
AM