[DFTB-Plus-User] waveplot wavefunction for Ag

Richie ryetschye at web.de
Wed Dec 17 06:34:53 CET 2014


hi there,
i want to plot some orbitals. my system contains Ag, therefor i have to
define the wavefunction like the waveplot manual says. but wenn i look
into the slater-koster files for the hyb-0-x set the occupation is like
this: 10e in d-orbital - 0e in p-orbital - 1e in s-orbital
why is the basis used in wfc.hyb-0-1.hsd defined with an occupation
number of 6 in the p-orbital?
cheers richie

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