Transition State Search with the Nudged Elastic Band method

In order to use the Nudged Elastic Band in ADF you must use ADF via AMS.

You can follow the Reaction path and TS search using NEB tutorial, but in the second step instead of using the DFTB engine, use the ADF via AMS engine:

In ADFInput:

1. Switch to the ADF via AMS panel: →

2. Select Task → NEB

You can then proceed with the rest of the Reaction path and TS search using NEB tutorial. Note that the NEB calculation using ADF will take significantly longer than the NEB calculation using DFTB.

Note

For the sake of computational speed, we use very basic settings in this ADF calculation (i.e. a DZ basis set and the LDA functional). For more chemically meaningful results, you should use a larger basis set and better XC functional.