Re: [SIESTA-L] dipole moment vs. Mulliken populations of a watermolecule

Hi everybody, thanks for your interest. The program is really not functioning ideally and needs a lot of explanations, that's why I don't post it for the whole community. I've tested it with the simple particular case and found that it gives the same qualitative results as Mulliken (I needed it

Re: [SIESTA-L] dipole moment vs. Mulliken populations of a watermolecule

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, Mull

Re: [SIESTA-L] dipole moment vs. Mulliken populations of a watermolecule

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

Re: [SIESTA-L] dipole moment vs. Mulliken populations of a watermolecule

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 b