2015-03-30 11:47:56 +02:00
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[thresh_scf]
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2015-03-30 11:16:15 +02:00
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type: Threshold
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doc: Threshold on the convergence of the Hartree Fock energy
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interface: input
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default: 1.e-10
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[n_it_scf_max]
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type: Strictly_positive_int
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doc: Maximum number of SCF iterations
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interface: input
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default: 200
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[mo_guess_type]
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2015-03-30 16:50:27 +02:00
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type: MO_guess
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2015-03-30 11:16:15 +02:00
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doc: Initial MO guess. Can be [ Huckel | HCore ]
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interface: input
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default: Huckel
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[energy]
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type: double precision
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2015-03-30 14:53:13 +02:00
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doc: Calculated HF energy
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2015-04-01 14:26:42 +02:00
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interface: output
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