Cześć Pawle, > I was looking for a psf file modeling a bohrium potential and luckily > there was one in the siesta database. Unfortunately I could not find a > basis set for this element. Has anyone worked with B and could share > their PAOs? Im still unfamiliar with Siesta and need guidance. Thank > you in advance.
You don't need a PAO.Basis block, it's sufficient to specify the PAO.BasisSize value. > Im also wondering on how to represent van der Waals interactions in > Siesta. Please let me know if you've ever needed it for your work and > how you dealt with it. > There are two ways: either the auxiliary forcefield and its MM.Potentials block and MM.Grimme.D plus MM.Grimme.S6 keywords. The other option is to use Dion and coworkers functional - I am not sure however if it is implemented in the stable version or you need to compile trunk for this functionality. Groeten - Regards - Pozdrowienia, Bartek
