Transition State Search of Ammonia

From VASP Wiki
Revision as of 17:31, 23 June 2019 by Vaspmaster (talk | contribs)

Task

In this example you will determine the transition state in the flipping of NH3 by means of the Nudged-Elastic-Band (NEB) Method and the Improved Dimer Method.

Download

Ammonia Flipping: A step-by-step description.

ammonia_flipping.tgz

Back to the main page.

Retrieved from "https://www.vasp.at/wiki/index.php?title=Transition_State_Search_of_Ammonia&oldid=8916"