I'm doing a lot of NEB (nudged elastic band) calculations using nwchem at the moment, and while getting 'neb convergence' is sim...

If you want to calculate reaction coordinates between two structures you need to make sure that the structures haven't been rotated or t...

This is a silly little script -- ECCE, which I use to manage all my computations, is very particular about what XYZ files it can and cannot ...

What I'm showing here is probably overkill -- there may be better ways of doing this with sed/awk*. However, since I had most of the cod...

Rather naively I was hoping that by comparing two  molecule .xyz files and generating an average of them I would be able to conveniently gen...