UT theoretical chemistry code forum

Hi,

I m trying to run a Cl-NEB for NH -> N+H. After using "nebmake.pl" and creating 4 images, I found that the N--H distance in image 1, is 0.35 which is very small.

My question is: Can I edit the position of H atom in image 1?

Of course the distances between images wont be equal. How does Cl-NEB deal with this?

Thanks

No problem; you can edit the distances manually. The spring force will pull the images back into equal spacing (on either side of the climbing image). There should be no problem with the default settings, but if for some reason you would like the image spacing to relax more gradually, you could lower the NEB spring force from the default of 5 eV/Ang^2 to around 0.5 eV/Ang^2. But again, you should not have to make any modifications for a CI-NEB calculation in which you have manually adjusted the configurations along the initial path.

Thanks a lot dear graeme

Cheers
Kambiz