2014-07-29 14:23:33 +02:00
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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
|
2014-09-22 22:00:42 +02:00
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threshold_ao 1.e-15
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threshold_mo 1.e-15
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2014-07-29 14:23:33 +02:00
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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
|
2014-10-07 16:23:19 +02:00
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n_states_diag determinants_n_states
|
2014-07-29 14:23:33 +02:00
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|
|
n_det_max_jacobi 5000
|
2014-10-15 10:08:00 +02:00
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|
|
threshold_generators 0.99
|
2014-09-06 01:01:44 +02:00
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|
|
threshold_selectors 0.999
|
2014-07-29 14:23:33 +02:00
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read_wf False
|
2014-10-15 10:08:00 +02:00
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s2_eig True
|
2014-07-29 14:23:33 +02:00
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full_ci
|
2014-10-21 22:18:57 +02:00
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n_det_max_fci 10000
|
2014-07-29 14:23:33 +02:00
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pt2_max 1.e-4
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do_pt2_end True
|
2014-11-12 14:26:57 +01:00
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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
|
2014-07-29 14:23:33 +02:00
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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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|
2014-10-21 22:18:57 +02:00
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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
|
2014-07-29 14:23:33 +02:00
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