[threshold_lmct] type: double precision doc: threshold to select the pertinent LMCT excitations at second order interface: ezfio,provider,ocaml default: 0.01 [threshold_mlct] type: double precision doc: threshold to select the pertinent MLCT excitations at second order interface: ezfio,provider,ocaml default: 0.01 [threshold_fobo_dm] type: double precision doc: threshold to eliminate small density matrix elements in the fobo procedure interface: ezfio,provider,ocaml default: 0.00001 [do_it_perturbative] type: logical doc: if true, when a given 1h or 1p determinant is not selected because of its perturbation estimate, then if its coefficient is lower than threshold_perturbative, it is acounted in the FOBOCI differential density matrices interface: ezfio,provider,ocaml default: .False. [threshold_perturbative] type: double precision doc: when do_it_perturbative is True, threshold_perturbative select if a given determinant ia selected or not for beign taken into account in the FOBO-SCF treatment. In practive, if the coefficient is larger then threshold_perturbative it means that it not selected as the perturbation should not be too importan. A value of 0.01 is in general OK. interface: ezfio,provider,ocaml default: 0.001 [speed_up_convergence_foboscf] type: logical doc: if true, the threshold of the FOBO-SCF algorithms are increased with the iterations interface: ezfio,provider,ocaml default: .True. [dressing_2h2p] type: logical doc: if true, you do dress with 2h2p excitations each FOBOCI matrix interface: ezfio,provider,ocaml default: .False. [second_order_h] type: logical doc: if true, you do the FOBOCI calculation using second order intermediate Hamiltonian interface: ezfio,provider,ocaml default: .False. [do_all_2p] type: logical doc: if true, you do all 2p type excitation on the LMCT interface: ezfio,provider,ocaml default: .True. [selected_fobo_ci] type: logical doc: if true, for each CI step you will run a CIPSI calculation that stops at pt2_max interface: ezfio,provider,ocaml default: .False.