Can we get the wave functions out from the MULIKEN charge distribution ? I want to calculate IPR( Inverse Participation Ratio ) for my 648 silica atoms
Bishal On Thu, Aug 14, 2014 at 4:11 PM, I. Camps <[email protected]> wrote: > Hello Suman, > > If you want to calculate charge transfer you have to do your calculation > twice and then calculate the difference of charges for the two > calculations. You can use the diferente charge scheme implemented in > SIESTA such as Voroni, Hirsfeld or Muliken (or all at the same time). > Take a look in the manual for the wright keywords. > > Regards, > On 14 Aug, 2014 6:50 AM, "Suman Chowdhury" <[email protected]> > wrote: > >> Dear siesta user, >> How I can estimate the charge transfer from atom to atom from SIESTA? >> >> -- >> >> >> >> *Junior research fellow Dept. of Physics, University of >> Calcutta Kolkata- 700009, West Bengal, India.* >> * Ph no-+91-9830512232 <%2B91-9830512232>* >> >>
