[do_pt2_end] type: logical doc: If true, compute the PT2 at the end of the selection interface: ezfio,provider,ocaml default: True [PT2_max] type: PT2_energy doc: The selection process stops when the largest PT2 (for all the state) is lower than pt2_max in absolute value interface: ezfio,provider,ocaml default: 0.0001 [var_pt2_ratio] type: Normalized_float doc: The selection process stops when the energy ratio variational/(variational+PT2) is equal to var_pt2_ratio. (Obsolete. Need to be removed) interface: ezfio,provider,ocaml default: 0.75 [correlation_energy_ratio_max] type: Normalized_float doc: The selection process stops at a fixed correlation ratio (usefull for getting same accuracy between molecules) Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF) If Ratio==1 it will not be used. (E_HF) is not required. interface: ezfio,provider,ocaml default: 1.00 [threshold_generators_pt2] type: Threshold doc: Thresholds on generators (fraction of the norm) for final PT2 calculation interface: ezfio,provider,ocaml default: 0.999 [threshold_selectors_pt2] type: Threshold doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation interface: ezfio,provider,ocaml default: 1.