| 1:04:03 PM PDT - Sun, Mar 15th 2015 |
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Hi,
I'm doing dft simulating on single uranium atom using spherical SARC-ZORA basis, and want to extract the 7 Kohn-Sham orbitals with pure f component.
Part of input is written below:
geometry
U 0.000000 0.000000 0.000000
symmetry oh
end
charge +6
basis spherical
U library SARC-ZORA
end
relativistic
ZORA
end
dft
xc rpbe cpbe96
iterations 300
grid fine
mult 1
end
task dft
After extracting information from u.movecs, I can recover the matrix with 159 rows as Kohn-Sham orbitals and 159 columns as basis functions, and identify 7 degenerate Kohn-Sham orbitals near HOMO/LUMO with high f basis function components. Why do those 7 Kohn-Sham orbitals have contribution from basis function other than f basis function ???
I think they should have only f basis function components.
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