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Climbing Image NEB with Hartree Fock

Posted: Thu Apr 13, 2017 5:21 pm
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?

Re: Climbing Image NEB with Hartree Fock

Posted: Thu Apr 13, 2017 7:16 pm
by graeme
I don't expect any significant dependence between the NEB optimizer and the level of the electronic structure calculation.