[ase-users] Dimer method

Alaithan, Zainab z.alaithan17 at imperial.ac.uk
Wed Jan 22 10:41:44 CET 2020


Dear Ase-users,

My dimer calculation has converged however, I am not sure how to retrieve the energy of the transition state. Because the dimer uses tow images to find the saddle point I am not sure whether the trajectory keeps track of both images or just an interpolation between the two images? and hence I am not sure how I can read the trajectory or restart the calculation. Do I just read the final geometry in the dimer trajectory and calculate the energy to be the transition state energy?

Thanks all for your time.

Regards.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20200122/0bdc6268/attachment.html>


More information about the ase-users mailing list