dimerFromNEB¶
- dimerFromNEB(neb, dimer_separation=None, ts_index=None)¶
Function to automatically set up a dimer configuration from a nudged elastic band. The four images (if available) around the interpolated transition state are used to generate the initial eigenmode.
- Parameters:
neb (
NudgedElasticBand) – The nudged elastic band configuration to generate the dimer from.dimer_separation (PhysicalQuantity of type length) – The distance separating the displaced dimer images. Default: 1e-4 Angstrom
ts_index (int) – The image index to use as the transition state guess. Default: Automatically determined if the energy is available.
- Returns:
The dimer configuration used for saddle point search.
- Return type: