After plotting DOS for orbitals totally and partially (for instance total
d, dz2, dx2y2,...), it is always observed that the total DOS is not the sum
of partial DOS! Could you please tell me the reason?
Yours
Hosein
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This may have to do with the atom's multiplicity, see:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07956.html
Excerpts from Hosein Khani's message of 2014-10-02 17:13:45 -0400:
After plotting DOS for orbitals totally and partially (for instance total
d, dz2, dx2y2,...), it
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