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Negative energy. barrier
Posted: Sun Oct 08, 2023 5:44 pm
by anirudhnk2
Hello,
What does it mean when all the intermediate images are having negative energy and thus the barrier is also negative? what should be done in this case?
Thank you.
Re: Negative energy. barrier
Posted: Mon Oct 09, 2023 1:44 pm
by gvinios
I came across the same situation a few days ago. In my case, I redefined the reaction pathway (subdivided it) because I noticed that there were local minima between the starting and ending points.
Did you also use the script nebbarrier.pl to generate the image energies?
Re: Negative energy. barrier
Posted: Mon Oct 09, 2023 3:03 pm
by graeme
This is usually due to having different computational settings for the endpoints as compared to the neb images.
Re: Negative energy. barrier
Posted: Mon Oct 09, 2023 3:10 pm
by gvinios
[quote=graeme post_id=25813 time=1696863787 user_id=2]
This is usually due to having different computational settings for the endpoints as compared to the neb images.
[/quote]
Hey prof.
Could you please have a look at this thread?
https://theory.cm.utexas.edu/forum/view ... hp?t=15624
Please :)