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by kwang098
Thu Sep 10, 2020 6:58 am
Forum: VTSTTools
Topic: how to check intrinsic reaction coordinate of optimized dimer method TS
Replies: 1
Views: 928

how to check intrinsic reaction coordinate of optimized dimer method TS

Hi All, Recently, I have been trying to converge an NEB calculation that involves the rotation of a molecule over a surface. Because the NEB calculation was slow to converge (I think it is because the reaction coordinate was rather long--about 12 angstroms), I tried using the dimer method to optimiz...