Negative energy. barrier

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anirudhnk2
Posts: 10
Joined: Sun Oct 08, 2023 5:40 pm

Negative energy. barrier

Post 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.
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gvinios
Posts: 7
Joined: Mon Oct 09, 2023 4:04 am

Re: Negative energy. barrier

Post 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?
graeme
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Re: Negative energy. barrier

Post by graeme »

This is usually due to having different computational settings for the endpoints as compared to the neb images.
gvinios
Posts: 7
Joined: Mon Oct 09, 2023 4:04 am

Re: Negative energy. barrier

Post 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 :)
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