Dear Oleksandr, In the way you suggested me, I will still have a an atom with a basis set. Is it possible to have a point charge (a pseudopotential) without a basis set?
Kind Regards Francesco ________________________________________ From: [email protected] [[email protected]] on behalf of Oleksandr Voznyy [[email protected]] Sent: Thursday, May 10, 2012 3:08 PM To: [email protected] Subject: Re: [SIESTA-L] Adding point charges Look at the SyntheticAtoms option in manual and 'fractional' program in the Util/VCA. If you want it to coincide with existing atom, change it's charge by a VERY small amount (usually you want small point charges to remain in the linear response regime) If your point charge should be in a different place, simply put a pseudo-hydrogen atom with a very small charge (using the pseudo generated by the above program). But since we are still working with pseudopotentials your potential would represent a real point charge only beyond some distance (~1A).
