Hi Alexander, What would be the fix you have for the systems containing H atoms?
Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... Sungjong Woo > 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. >> > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique de Louvain 1 Place Croix du Sud, B-1348 Louvain-la-Neuve Belgique ------ Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto.
