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https://gitlab.com/scemama/qp_plugins_scemama.git
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32 lines
821 B
INI
32 lines
821 B
INI
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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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[cisd_guess]
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type: logical
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doc: If true, the CASSCF starts with a CISD wave function
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interface: ezfio,provider,ocaml
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default: True
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[state_following_casscf]
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type: logical
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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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[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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