Dear all,
Does anyone have a tested TZP basis set for Siesta they would be
willing to share? I know in principle how one should go about
constructing the basis set using PAO.BasisSize, but I would have to
resort to letting Siesta determine the rc's from the default
EnergyShift, which I have no idea if I can trust. The system I'm
trying to model has two molecules consisting of oxygen, hydrogen,
carbon and tungsten - which brings me to my second question:
Are there any good pseudopotentials available for tungsten? There
seems to be no downloadable pseudopotential on the Siesta web page. A
co-worker of mine managed to find a norm-conserving relativistic
pseudopotential for tungsten from somewhere, but I would like to have
something to compare its performance to.
Best regards, Kai Ruusuvuori
