UT theoretical chemistry code forum

Dear users,

any of you could give me a better description of the options -b neargrid, -b ongrid and the old -b offgrid ?

Thanks so much

Yes, this is described in detail in this publication:

http://theory.cm.utexas.edu/bader/downl ... _bader.pdf

Basically, the ongrid method is our original implementation. It's nice and simple, but was shown to have some bias with respect to the lattice orientation. The neargrid method is similar; ascent trajectories still hop from grid point to grid point, but their actual position is remembered with respect to the nearest grid point. This removes the lattice-bias and should be used for all calculations unless you want to experiment with methods or compare to some older calculation.

Thanks Graeme!