Negative energy. barrier

[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.

[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?

[graeme]

This is usually due to having different computational settings for the endpoints as compared to the neb images.

[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 :)