Dear all,
I tried to figure out the decomposition barrier of a water molecule on a metal surface. I already got the initial and final states. I used the NEB method, but the problem is that the calculation cannot be converged with the default linear interpolation method.
I would like to know if there is an efficient and effective way to figure out the path for the dissociation of a polyatomic molecule.
Any suggestions are appreciated.
Thanks in advance.
hi Cheng,
you can try to calculate TS using Gaussian software. But, it is commercial. here you can use QST, QST2, QST3 method to calculate transistion state, if you have intermediate states none, single, or two respectively.
Hi,
I think you can calculated with CI-NEB (Climbing image).
http://theory.cm.utexas.edu/vtsttools/
http://theory.cm.utexas.edu/vtsttools/neb.html
And you have a different Optimizers:
http://theory.cm.utexas.edu/vtsttools/optimizers.html
Hope that's help you.
Hilal.
Hi Tanuj and Hilal,
Thank you for your advice. I do not have Gaussian installed and I will try another optimizer.
Hi Goli,
Can you give more details or recommend some references for me?
Many thanks.
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