Dear Dr Sakhrawi Taoufek, I used the Bader's analysis you mentioned on cube files generated with PP:
http://dx.doi.org/10.1007/s00214-011-0955-3 There is a problem in the core contribution to charge density that MUST be included. I made this manually (see article above for some details). Maybe, PP improvements nowadays allow this operation more easily (and more accurately). HTH, Giovanni National research council of Italy (CNR) Institute for chemistry of organometallic compounds (ICCOM) Sesto Fiorentino (Firenze), Italy tel.: +39 0555225264 / skype: giovannilapenna http://www.iccom.cnr.it/lapenna On Fri, 31 May 2013, Sakhrawi Taoufek wrote: > Dear all, > i want to study charge transfer in interface metal/oxide with bader > analysis, i looked in the archive of the forum,? found this link > > http://theory.cm.utexas.edu/vtsttools/bader/ > but corresponds to vasp code. > how can i proceed after generating a cube with pp.x?? > thinks > > > ==================== > Sakhraoui Taoufik > Phd student, LMCN > Monastir, Tunisia > ==================== > > > >
