NWChem/web/support/fe2dft.nw

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