UT theoretical chemistry code forum

Hi Prof. Henkelman, If I understand correctly, when there are multiple local peaks in the path, CI-NEB will only identify one peak with the highest initial energy and climb that image. I think this is reasonable, as image with highest initial energy can be assumed to be the most close to the actual ...

Dear developer, I would like to ask how the VTST would try to get to convergence when there are multiple saddle points in a NEB path. For example, a path can have a "M" shape, which has two maximum energy points and one local minimum energy point. Learning from the website documentations, ...