[Wien] hybridization

Oliver Albertini ora at georgetown.edu
Thu Oct 30 20:43:48 CET 2014


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


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