I think I need to obtain v0-vxc0 in a calculation with scf.ProExpn.VNA off (where v0 is the KohnSham potential and vxc0 is the exchange-correlation potential). OR should I just obtain vhart? I'd be grateful if someone could advise.
Re: Electrostatic potential of a molecule( No.1 )
Date: 2020/06/10 17:07
Name: T. Ozaki
For that purpose, you can use either (v0-vxc0) or vhart. The difference between them might be found in the vicinity of nucleus postions.