2017-03-29 22:21:46 +02:00
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[threshold_overlap_ao_eigenvalues]
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type: Threshold
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doc: Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis
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interface: ezfio,provider,ocaml
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default: 1.e-6
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[max_dim_diis]
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type: integer
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doc: Maximum size of the DIIS extrapolation procedure
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interface: ezfio,provider,ocaml
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default: 15
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[threshold_diis]
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type: Threshold
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doc: Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation
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interface: ezfio,provider,ocaml
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default: 1.e-5
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2015-06-17 18:22:08 +02:00
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[thresh_scf]
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type: Threshold
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doc: Threshold on the convergence of the Hartree Fock energy
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2015-06-18 15:01:04 +02:00
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interface: ezfio,provider,ocaml
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2016-01-26 00:26:27 +01:00
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default: 1.e-10
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2015-06-17 18:22:08 +02:00
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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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2015-06-18 15:01:04 +02:00
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interface: ezfio,provider,ocaml
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2017-03-29 22:21:46 +02:00
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default: 128
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2015-06-17 18:22:08 +02:00
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2015-11-16 19:00:49 +01:00
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[level_shift]
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type: Positive_float
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2015-11-16 20:13:06 +01:00
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doc: Energy shift on the virtual MOs to improve SCF convergence
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2015-11-16 19:00:49 +01:00
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interface: ezfio,provider,ocaml
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2015-11-27 09:03:03 +01:00
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default: 0.5
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2015-11-16 19:00:49 +01:00
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2017-03-29 22:21:46 +02:00
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[scf_algorithm]
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type: character*(32)
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doc: Type of SCF algorithm used. Possible choices are [ damp | DIIS]
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interface: ezfio,provider,ocaml
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default: damp
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2015-06-17 18:22:08 +02:00
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[mo_guess_type]
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type: MO_guess
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doc: Initial MO guess. Can be [ Huckel | HCore ]
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2015-06-18 15:01:04 +02:00
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interface: ezfio,provider,ocaml
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2015-06-17 18:22:08 +02:00
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default: Huckel
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[energy]
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type: double precision
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doc: Calculated HF energy
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2015-06-18 15:01:04 +02:00
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interface: ezfio
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2016-02-17 10:52:57 +01:00
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[no_oa_or_av_opt]
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type: logical
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doc: If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure
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interface: ezfio,provider,ocaml
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default: False
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