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https://gitlab.com/scemama/qp_plugins_scemama.git
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29 lines
559 B
INI
29 lines
559 B
INI
[energy]
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type: Threshold
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doc: Energy CC
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interface: ezfio
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[cc_guess]
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type: integer
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doc: 0: MP2 amplitudes, 1: read from files
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interface: ezfio,provider,ocaml
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default: 0
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[cc_mode]
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type: character*(32)
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doc: mode CCD CCSD CCSD(T).
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interface: ezfio,provider,ocaml
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default:CCSD
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[cc_thresh]
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type: Threshold
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doc: Threshold on the convergence of the Coupled-Cluster residual.
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interface: ezfio,provider,ocaml
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default: 1.e-10
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[cc_n_it_max]
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type: Strictly_positive_int
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doc: Maximum number of Coupled-Cluster iterations.
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interface: ezfio,provider,ocaml
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default: 500
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