Thank you Alexander. I'll try the Bader method. -- Sungjong
Oleksandr Voznyy wrote: > Hi Sungjong, > yes, Mulliken populations are very basis-dependent and (ideally) should > not be used at all for the analysis of charge transfer. > Some fast results could be gained with Andrei Postnikov's sphere charge > integration, but again this one is very radius dependent. > More reliable values could be obtained using Bader analysis > http://theory.cm.utexas.edu/bader/ > http://theory.cm.utexas.edu/forum/viewforum.php?f=1 > Although, there are problems with calculating Bader populations for > pseudopotential calculations and some fixes are needed for SIESTA to > work with it. I have some code for SIESTA to do it. But for H-containing > compounds the fix is very artificial. > Sincerely, > Alexander. >
