Nudged Elastic Band (NEB) Tutorial with Orca
Автор: Prof Nicolas
Загружено: 2022-07-15
Просмотров: 6261
Описание:
In this video I show how to do a Nudged Elastic Band calculation, which is a method for obtaining minimum energy paths and transition states for chemical reactions. The reactant, product and guess transition state structures where obtained from a previous relaxed surface scan ( • Doing Multilevel (QM/QM) Calculations in O... )
Part of the data where plot in Octave, using a script that is described in this video: • How to analyze ORCA relaxed surface scan t...
The Octave files for this video and the previous one can be found at:
https://github.com/niconeuman/octaveS...
the scripts have minimal functionality, and some numbers have to be tailored to the specific trajectory.xyz file read. Play around with those numbers (the length of the energies vector has to be divisible by the number of images). If the calculation is ZOOM-NEB, then there will be two sections, one with nIm images and the other with nImZOOM images, so that two different matrices will need to be constructed.
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