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52 lines
690 B
Text
52 lines
690 B
Text
start fe2
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geometry noautoz
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Fe 0 0 0
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Fe 0 0 3.35
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symmetry c2v
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end
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geometry Fe
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Fe 0 0 0
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symmetry c2v
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end
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basis
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Fe library sto-3g
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end
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set atomscf:tags_z Fe
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set atomscf:z 3.
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dft
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convergence energy 1d-5 density 1d-4 gradient 1d-3
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mulliken
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end
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set geometry Fe
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charge +3
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title "Fe spin up"
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dft
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mult 6
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vectors input atomic output feup.mos
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end
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task dft energy ignore
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title "Fe spin down"
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dft
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mult -6
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vectors input atomic output fedown.mos
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end
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task dft energy ignore
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charge +6
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unset geometry
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title "Fe2 anti-f"
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dft
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iterations 999
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odft
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mult 1
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vectors input fragment feup.mos fedown.mos output fe2.mos
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convergence ncyds 999 energy 1d-6 density 1d-5 gradient 1d-4
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end
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task dft
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