Climbing Image NEB with Hartree Fock
Posted: Thu Apr 13, 2017 5:21 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?
Which optimizer is recommended for a climbing image NEB run with hartree fock?