Climbing Image NEB with Hartree Fock

Vasp transition state theory tools

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gg33
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Climbing Image NEB with Hartree Fock

Post by gg33 »

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?
graeme
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Re: Climbing Image NEB with Hartree Fock

Post by graeme »

I don't expect any significant dependence between the NEB optimizer and the level of the electronic structure calculation.
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