Re: [SIESTA-L] Fwd: [SIESTA-L] net charge calculation
Oleksandr Voznyy wrote: There is an implementation for Bader analysis which can be used with SIESTA: http://theory.cm.utexas.edu/bader/ Some minor additional coding is needed for SIESTA, I did it and can share. Though, it's very rough, since I discontinued to work with it since Bader analysis gave me very similar results to Mulliken and Andrei's tool. I cannot agree that observing the relative change in Mulliken charges instead of absolute values would be correct. I had experience that DZP showed transfer of charge from surface to molecule, while TZP showed the opposite (though the charge transfer itself was very smal - about 0.1e) Was this an effect only in the Mulliken populations, or was it something from the calculation? Did you checked was was really happening with the charge transfer? M. -- Miguel Alonso Pruneda, Marie Curie Fellow 521 Birge Hall Department of Physics, UC-Berkeley, CA 94720 email: [EMAIL PROTECTED]
Re: [SIESTA-L] Fwd: [SIESTA-L] net charge calculation
There is an implementation for Bader analysis which can be used with SIESTA: http://theory.cm.utexas.edu/bader/ Some minor additional coding is needed for SIESTA, I did it and can share. Though, it's very rough, since I discontinued to work with it since Bader analysis gave me very similar results to Mulliken and Andrei's tool. I cannot agree that observing the relative change in Mulliken charges instead of absolute values would be correct. I had experience that DZP showed transfer of charge from surface to molecule, while TZP showed the opposite (though the charge transfer itself was very smal - about 0.1e)
Re: [SIESTA-L] A request for Cl pseudopotential and basis set
Dear Chaohao, Perhaps you can find the message what you want from the following two papers: J. Mol. Struct. 742, 147 (2005). Surf. Sci. 482, 625 (2001). Wish you luck! Best Regards, Huang Renzhong On 4/20/07, Chaohao Hu <[EMAIL PROTECTED]> wrote: Dear Siesta users, Who can provide me the pseudopotential and basis set of Chlorine (Cl), because I need it in my following first principles molecular dynamics calculation? Any hints on constructing them is also welcome! Thanks in advances! Best regards C. H. Hu
[SIESTA-L] A request for Cl pseudopotential and basis set
Dear Siesta users, Who can provide me the pseudopotential and basis set of Chlorine (Cl), because I need it in my following first principles molecular dynamics calculation? Any hints on constructing them is also welcome! Thanks in advances! Best regards C. H. Hu
