2014-07-29 14:23:33 +02:00
|
|
|
bielec_integrals
|
2015-04-19 16:45:31 +02:00
|
|
|
read_ao_integrals false
|
|
|
|
|
read_mo_integrals false
|
|
|
|
|
write_ao_integrals false
|
|
|
|
|
write_mo_integrals false
|
2014-09-22 22:00:42 +02:00
|
|
|
threshold_ao 1.e-15
|
|
|
|
|
threshold_mo 1.e-15
|
2015-04-19 16:45:31 +02:00
|
|
|
direct false
|
2014-07-29 14:23:33 +02:00
|
|
|
|
|
|
|
|
cis_dressed
|
|
|
|
|
n_state_cis 10
|
|
|
|
|
n_core_cis 0
|
|
|
|
|
n_act_cis mo_basis_mo_tot_num
|
2015-04-19 16:45:31 +02:00
|
|
|
mp2_dressing false
|
|
|
|
|
standard_doubles true
|
|
|
|
|
en_2_2 false
|
2014-07-29 14:23:33 +02:00
|
|
|
|
|
|
|
|
determinants
|
|
|
|
|
n_states 1
|
2014-10-07 16:23:19 +02:00
|
|
|
n_states_diag determinants_n_states
|
2014-11-27 23:05:26 +01:00
|
|
|
n_det_max_jacobi 1000
|
2014-10-15 10:08:00 +02:00
|
|
|
threshold_generators 0.99
|
2014-09-06 01:01:44 +02:00
|
|
|
threshold_selectors 0.999
|
2015-04-19 16:45:31 +02:00
|
|
|
read_wf false
|
|
|
|
|
s2_eig false
|
|
|
|
|
only_single_double_dm false
|
2014-07-29 14:23:33 +02:00
|
|
|
|
|
|
|
|
full_ci
|
2014-10-21 22:18:57 +02:00
|
|
|
n_det_max_fci 10000
|
2015-03-19 21:14:52 +01:00
|
|
|
n_det_max_fci_property 50000
|
2014-07-29 14:23:33 +02:00
|
|
|
pt2_max 1.e-4
|
2015-04-19 16:45:31 +02:00
|
|
|
do_pt2_end true
|
2015-02-23 12:37:43 +01:00
|
|
|
var_pt2_ratio 0.75
|
2014-11-12 14:26:57 +01:00
|
|
|
|
2015-04-09 21:46:28 +02:00
|
|
|
cas_sd
|
|
|
|
|
n_det_max_cas_sd 100000
|
|
|
|
|
pt2_max 1.e-4
|
2015-04-19 16:45:31 +02:00
|
|
|
do_pt2_end true
|
2015-04-09 21:46:28 +02:00
|
|
|
var_pt2_ratio 0.75
|
|
|
|
|
|
2015-03-19 21:14:52 +01:00
|
|
|
all_singles
|
|
|
|
|
n_det_max_fci 50000
|
|
|
|
|
pt2_max 1.e-8
|
2015-04-19 16:45:31 +02:00
|
|
|
do_pt2_end false
|
2015-03-19 21:14:52 +01:00
|
|
|
|
2014-07-29 14:23:33 +02:00
|
|
|
hartree_fock
|
|
|
|
|
n_it_scf_max 200
|
|
|
|
|
thresh_scf 1.e-10
|
2015-03-20 11:21:26 +01:00
|
|
|
guess "Huckel"
|
2014-07-29 14:23:33 +02:00
|
|
|
|
2015-03-19 21:14:52 +01:00
|
|
|
cisd_selected
|
|
|
|
|
n_det_max_cisd 10000
|
|
|
|
|
pt2_max 1.e-4
|
|
|
|
|
|
2014-10-21 22:18:57 +02:00
|
|
|
cisd_sc2_selected
|
|
|
|
|
n_det_max_cisd_sc2 10000
|
|
|
|
|
pt2_max 1.e-4
|
2015-04-19 16:45:31 +02:00
|
|
|
do_pt2_end true
|
2014-07-29 14:23:33 +02:00
|
|
|
|
2015-03-19 21:14:52 +01:00
|
|
|
properties
|
2015-04-10 19:32:35 +02:00
|
|
|
z_one_point 3.9
|
