UT theoretical chemistry code forum

Dear all,

I have met a problem when doing a CI-NEB calculation upon a dynamical course in which some weak valence bond breaks. The calculation couldn't converge in more than 200 steps with the last nebef.dat like that:

0 0.03846600 -936.56766000 0.00000000 4.8992
1 0.15014900 -936.41586300 0 ...

Thanks a lot for your suggestions, I will try~

Hello all.

I meet a problem in CI-NEB calculation to find the diffusion path of an atom on some surface. At the beginning I used 4 images with CI turned on, and got a weird geometric path of diffusion with energies like that:
0 0.00488800 -632.69314600 0.00000000
1 0.03114200 -631.77079900 0 ...