UT theoretical chemistry code forum

Thanks Graeme, and apologies for the slow response - I was investigating some of my calculations. In some cases, the dimer calculation restarting from the finer k-point mesh did converge eventually. In some other cases, convergence failed because SCF convergence wasn't being achieved, hence ...

Dear All,

I have been attempting to use the dimer method implemented in VTST to identify transition states, as I found obtaining converged CI-NEB calculations to be rather more resource intensive, and not always reliable. Having initialised dimer calculations from partially converged CI-NEB ...

Dear all,

I am having a problem using the nebmake.pl script when generating POSCAR files for images for a NEB calculation. I have POSCAR files for the initial and final states, and there doesn't appear to be anything odd (I can't see any problems with atom ordering, I can open and view them using ...