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test for i-orbitals
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33
QA/tests/natom_iorb/natom_iorb.nw
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33
QA/tests/natom_iorb/natom_iorb.nw
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echo
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title "N atom UHF and ROHF"
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start n_atom
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geometry
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N 0. 0. 0.
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symmetry oh
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end
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basis "ao basis" spherical
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N library aug-cc-pV6Z
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end
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dft
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xc hfexch
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direct
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mult 4
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vectors input atomic output dft.mos
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end
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set quickguess t
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task dft
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scf
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quartet
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rohf
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direct
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vectors input dft.mos output rohf.mos
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end
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task scf
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1344
QA/tests/natom_iorb/natom_iorb.out
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1344
QA/tests/natom_iorb/natom_iorb.out
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