any suggestions or updates with respect to this? Are there at least a member who could potentially run the fe2dft.nw and check if is will always produce spin contamination? I have pasted the script below:
start fe2
geometry noautoz
Fe 0 0 0
Fe 0 0 3.35
symmetry c2v
end
geometry Fe
Fe 0 0 0
symmetry c2v
end
basis
Fe library sto-3g
end
set atomscf:tags_z Fe
set atomscf:z 3.
dft
convergence energy 1d-5 density 1d-4 gradient 1d-3
mulliken
end
set geometry Fe
charge +3
title "Fe spin up"
dft
mult 6
vectors input atomic output feup.mos
end
task dft energy ignore
title "Fe spin down"
dft
mult -6
vectors input atomic output fedown.mos
end
task dft energy ignore
charge +6
unset geometry
title "Fe2 anti-f"
dft
iterations 999
odft
mult 1
vectors input fragment feup.mos fedown.mos output fe2.mos
convergence ncyds 999 energy 1d-6 density 1d-5 gradient 1d-4
end
task dft
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