test for i-orbitals

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Edoardo Apra 2014-12-04 20:17:49 +00:00
parent dd96de4e66
commit eaf649acc4
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echo
title "N atom UHF and ROHF"
start n_atom
geometry
N 0. 0. 0.
symmetry oh
end
basis "ao basis" spherical
N library aug-cc-pV6Z
end
dft
xc hfexch
direct
mult 4
vectors input atomic output dft.mos
end
set quickguess t
task dft
scf
quartet
rohf
direct
vectors input dft.mos output rohf.mos
end
task scf

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