Dear Wien2k mailing list, I would like to estimate electron localization by computing the inverse participation ratio. For that I need to get the Mulliken point charges q_i(E) residing at an atomic site i for an eigenstate with energy eigenvalue E.
For start I would like to get it inside the atomic spheres, can someone advice me how? Also if possible I would like to get it inside atomic basins determined with AIM. Is this possible, or can I get only the total charge inside the basin with AIM? Best regards Pavel Ondračka _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
