Vasp transition state theory tools
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- Joined: Tue Feb 21, 2017 2:35 pm
I've been using IB3ION =3 and POTIM =0.1 for CI-NEB B3LYP calculations with EDIFFG= -0.05.
Which optimizer is recommended for a climbing image NEB run with hartree fock?
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I don't expect any significant dependence between the NEB optimizer and the level of the electronic structure calculation.