Transition State Search of Ammonia

From VASP Wiki
Revision as of 14:19, 14 November 2019 by Karsai (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 guide to this example.

ammonia_flipping.tgz

Back to the main page.