Search found 3 matches
- Wed Jan 13, 2021 12:15 am
- Forum: VTSTTools
- Topic: What is considered a low frequency mode?
- Replies: 2
- Views: 15833
Re: What is considered a low frequency mode?
Thank you so much! This was definitely very informational!
- Tue Jan 12, 2021 8:25 pm
- Forum: VTSTTools
- Topic: What is considered a low frequency mode?
- Replies: 2
- Views: 15833
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 ...
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 ...
- Thu Sep 10, 2020 6:58 am
- Forum: VTSTTools
- Topic: how to check intrinsic reaction coordinate of optimized dimer method TS
- Replies: 1
- Views: 13403
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 ...
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 ...