I've been trying to read through the molpro website and their relevant material for (what i at least think is) intrinsic reaction coordinate calculations but for some reason nothing I read there is settling in.
If I could just see an example file for running an intrinsic reaction coordinate calculation, I think it'd all make more sense. In terms of the basis I will be using it's DEF2-TZVP but if I can see an example file I think I can adjust parameters just fine. Even if you want to propose alternate software molpro is still greatly preferred in this case thanks to certain limitations involving the computing system I am running calculations on in the time limit I have.
Also, a small side question. Any rough estimates on the time an IRC calculation needs with 48 cores (2 nodes) for compounds between 10 and 20 atoms numerous? I'd like to give them a generous amount of time to run without having to wait a week for my turn in the queue to come up from long walltimes.
Dear Skyler,
I am not familiar with MOLPRO but I can provide an example for running IRC calculation using GAUSSIAN if you are interested in.
BEST,
Thank you Saeedreza
Initially I was trying to do IRC calculations with Gaussians, but had a lot of bad luck with errors. Feel free to post your example.
This requires the qsdpath option for optg, something like the following at the end of your input file should do the trick:
{optg;method,qsdpath}
@Skyler Saleebyan
It is very strange that you did not find anything at the molpro web site. There is an IRC keyword in the index, starting from which you arrive directly at the qsdpath chapter.
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