Search found 3 matches

by kwang098
Wed Jan 13, 2021 12:15 am
Forum: VTSTTools
Topic: What is considered a low frequency mode?
Replies: 2
Views: 2168

Re: What is considered a low frequency mode?

Thank you so much! This was definitely very informational!
by kwang098
Tue Jan 12, 2021 8:25 pm
Forum: VTSTTools
Topic: What is considered a low frequency mode?
Replies: 2
Views: 2168

What is considered a low frequency mode?

Hi All, Recently I have been performing NEB calculations to search the transition state between C2H2 to C2H3 adsorbed over a surface. Then I preformed a frequency calculation (IBRION = 5, EDIFFG = -0.02, EDIFF = 1e-7, POTIM=0.015) to ensure that the transition state found is indeed a transition stat...
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: 2667

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...