Dear Wien2k users, I am studying hybridization between d and s orbitals, on the same atom, as it bonds to other atoms. I would like to know the makeup of this hybridized wavefunction (not just magnitude, but also sign). Even if just inside the muffin-tin, this may be helpful to me.
I have looked into the lapw7 option for direct viewing of the function, but my basis set includes APW+lo. Anyway, a plot is not really necessary. I have been able to look at the density in the relevant energy window, and this shows me the general shape, but I want to know the actual mixture. -- Sincerely, Oliver Albertini _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
