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quantum_package/data/ezfio_defaults

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bielec_integrals
read_ao_integrals False
read_mo_integrals False
write_ao_integrals False
write_mo_integrals False
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threshold_ao 1.e-15
threshold_mo 1.e-15
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direct False
cis_dressed
n_state_cis 10
n_core_cis 0
n_act_cis mo_basis_mo_tot_num
mp2_dressing False
standard_doubles True
en_2_2 False
determinants
n_states 1
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n_states_diag determinants_n_states
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n_det_max_jacobi 1000
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threshold_generators 0.99
threshold_selectors 0.999
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read_wf False
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s2_eig False
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only_single_double_dm False
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full_ci
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n_det_max_fci 10000
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n_det_max_fci_property 50000
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pt2_max 1.e-4
do_pt2_end True
var_pt2_ratio 0.75
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all_singles
n_det_max_fci 50000
pt2_max 1.e-8
do_pt2_end False
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cassd
n_det_max_cassd 10000
pt2_max 1.e-4
do_pt2_end True
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hartree_fock
n_it_scf_max 200
thresh_scf 1.e-10
guess "Huckel"
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cisd_selected
n_det_max_cisd 10000
pt2_max 1.e-4
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cisd_sc2_selected
n_det_max_cisd_sc2 10000
pt2_max 1.e-4
do_pt2_end True
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properties
z_one_point 3.9