Dear Alexander, Thanks for your further illustration on the Bader program.
With best regards. Guangping 2011-04-08 Guangping Zhang 发件人: Alexander Vozny <ovoz...@gmail.com> 发送时间: 2011-04-08 09:29 主 题: Re: [SIESTA-L] Strange Mulliken Charges 收件人: siesta-l@uam.es Actually, you need to use TOCH instead of RHO for the Bader program to work. DRHO file wouldn't work at all, most likely, due to the particular alorythm used by the Bader program - it looks for maximum of charge to divide them in bassins. Anyhow, having a charge on every atom (from TOCH file) after Bader analysis will allow you to talk about charge transfer relative to neutral atoms (the charge on which you know from the thir configuration), so there is no need to bother about DRHO.
