UT theoretical chemistry code forum

Indeed, I had that problem, but I have already been able to perform some NEB calculations, thank you for your collaboration. On the other hand, I have started doing these types of calculations with other intermediaries that I am running, however, in this system there is a diffusion of hydrogen towar...

Dear Prof. Graeme,

I apologize for not attaching the files with their respective OUTPUT

Attached below are the folders.

Thank you

Dear Prof. Graeme, Currently, I am running a Climbing NEB simulation on case hydrogen dissociation in a cobalt-promoted molybdenum disulfide catalyst. However, the calculation never converges but does not diverge either because when I use the nebefs.pl script, it shows that the forces do not have a ...