New answers tagged density-functional-theory
4
IMHO, this particular comparison is a strange one.
You reference "Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations" by Zhang and Musgrave, and there are other similar comparisons between density functional orbital methods and ionization potentials and electron affinities.
In general, these Kohn-Sham DFT benchmark papers show that ...
2
There is not a general rule for choosing the right displacement between images. For very big systems, I sometimes launch two NEB calculations: one with shallow parameters (eg: steps of 0.5 angstrom on the reaction coordinate), and later I use the almost converged geometries near the TS for another NEB calculation, with finer (less than 0.1 angstrom) steps. ...
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