All Questions
Tagged with transition-state-theory computational-chemistry
5
questions with no upvoted or accepted answers
3
votes
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answers
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Can AMBER as low-layer be used to model reaction mechanisms using ONIOM? If yes, do you need to parameterize the intermediates and Transition states?
I'm debating moving from (M06-2X:PM7:UFF) to (M06-2X:PM7:AMBER) for modelling a reaction mechanism in an enzyme. I've already examined the errors introduced by my partitioning and whether they cancel ...
- 49
1
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30
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Is the minimum energy pathway a geodesic in the potential energy surface?
I just finished NEB-TS calculation using Orca 4.2.1. One of the output file is the minimum energy pathway (MEP) data. Am I correct to interpret the MEP as the geodesic (path of minimum length) on the ...
- 283
1
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58
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Transition State search
I've been trying to find a transition state for the reaction of Pd + F2 with no luck. Has anyone ever tried a similar reaction, have they managed to get the TS? The reaction proceeds from the ...
- 41
1
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0
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77
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What is the intuition of using "dimer method" for searching transition states?
I learned dimer method for searching transition state in this paper:
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives.
However, I still ...
- 273
1
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0
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101
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Should the normal mode of vibration leading to the transition state be removed?
I would like to know whether the normal mode of vibration of the reactant should be deleted when calculating $\Delta ZPE$ and $\delta G_{\text{corr}}(T)$, where $\Delta ZPE$ is the zero-point energy ...
- 339