mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-24 13:23:41 +01:00
66 lines
1.7 KiB
Plaintext
66 lines
1.7 KiB
Plaintext
bielec_integrals
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read_ao_integrals False
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read_mo_integrals False
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write_ao_integrals False
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write_mo_integrals False
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threshold_ao 1.e-15
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threshold_mo 1.e-15
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direct False
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cis_dressed
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n_state_cis 10
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n_core_cis 0
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n_act_cis mo_basis_mo_tot_num
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mp2_dressing False
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standard_doubles True
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en_2_2 False
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determinants
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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
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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
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do_pt2_end True
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var_pt2_ratio 0.75
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cas_sd
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n_det_max_cas_sd 100000
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pt2_max 1.e-4
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do_pt2_end True
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var_pt2_ratio 0.75
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all_singles
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n_det_max_fci 50000
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pt2_max 1.e-8
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do_pt2_end False
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cassd
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n_det_max_cassd 10000
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pt2_max 1.e-4
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do_pt2_end True
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hartree_fock
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n_it_scf_max 200
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thresh_scf 1.e-10
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guess "Huckel"
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cisd_selected
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n_det_max_cisd 10000
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pt2_max 1.e-4
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cisd_sc2_selected
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n_det_max_cisd_sc2 10000
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pt2_max 1.e-4
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do_pt2_end True
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properties
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z_one_point 3.9 |