2020-10-26 13:45:08 +01:00
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[energy]
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type: double precision
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doc: Calculated Selected |FCI| energy
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interface: ezfio
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size: (determinants.n_states)
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[energy_pt2]
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type: double precision
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doc: Calculated |FCI| energy + |PT2|
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interface: ezfio
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size: (determinants.n_states)
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[state_following_casscf]
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2021-07-21 11:30:05 +02:00
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type: logical
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2020-10-26 13:45:08 +01:00
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doc: If |true|, the CASSCF will try to follow the guess CI vector and orbitals
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interface: ezfio,provider,ocaml
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default: False
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2021-07-01 18:16:23 +02:00
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[diag_hess_cas]
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2021-07-21 11:30:05 +02:00
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type: logical
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2021-07-01 18:16:23 +02:00
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doc: If |true|, only the DIAGONAL part of the hessian is retained for the CASSCF
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interface: ezfio,provider,ocaml
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default: False
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2021-07-02 17:46:24 +02:00
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[hess_cv_cv]
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2021-07-21 11:30:05 +02:00
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type: logical
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doc: If |true|, the core-virtual - core-virtual part of the hessian is computed
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2021-07-02 17:46:24 +02:00
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interface: ezfio,provider,ocaml
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2021-07-21 11:30:05 +02:00
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default: True
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2021-07-02 17:46:24 +02:00
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2021-07-01 18:16:23 +02:00
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2020-10-26 13:45:08 +01:00
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[level_shift_casscf]
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type: Positive_float
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doc: Energy shift on the virtual MOs to improve SCF convergence
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interface: ezfio,provider,ocaml
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default: 0.005
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2021-06-30 18:31:03 +02:00
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[fast_2rdm]
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type: logical
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doc: If true, the two-rdm are computed with a fast algo
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interface: ezfio,provider,ocaml
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2021-07-21 11:30:05 +02:00
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default: True
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2021-07-02 18:04:05 +02:00
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[criterion_casscf]
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type: character*(32)
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2021-07-21 11:30:05 +02:00
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doc: choice of the criterion for the convergence of the casscf: can be energy or gradients or e_pt2
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2021-07-02 18:04:05 +02:00
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interface: ezfio, provider, ocaml
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2021-07-21 11:30:05 +02:00
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default: e_pt2
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[thresh_casscf]
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type: Threshold
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doc: Threshold on the convergence of the CASCF energy.
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interface: ezfio,provider,ocaml
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default: 1.e-06
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2021-07-02 18:04:05 +02:00
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2021-07-22 23:31:08 +02:00
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[pt2_min_casscf]
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type: Threshold
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doc: Minimum value of the pt2_max parameter for the CIPSI in the CASSCF iterations.
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interface: ezfio,provider,ocaml
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default: 1.e-04
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[n_big_act_orb]
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type: integer
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doc: Number of active orbitals from which the active space is considered as large, and therefore pt2_min_casscf is activated.
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interface: ezfio,provider,ocaml
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default: 16
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[adaptive_pt2_max]
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type: logical
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doc: If |true|, the pt2_max value in the CIPSI iterations will automatically adapt, otherwise it is fixed at the value given in the EZFIO folder
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interface: ezfio,provider,ocaml
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default: True
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