mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
66 lines
1.7 KiB
Plaintext
66 lines
1.7 KiB
Plaintext
bielec_integrals
|
|
read_ao_integrals False
|
|
read_mo_integrals False
|
|
write_ao_integrals False
|
|
write_mo_integrals False
|
|
threshold_ao 1.e-15
|
|
threshold_mo 1.e-15
|
|
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
|
|
n_states_diag determinants_n_states
|
|
n_det_max_jacobi 1000
|
|
threshold_generators 0.99
|
|
threshold_selectors 0.999
|
|
read_wf False
|
|
s2_eig False
|
|
only_single_double_dm False
|
|
|
|
full_ci
|
|
n_det_max_fci 10000
|
|
n_det_max_fci_property 50000
|
|
pt2_max 1.e-4
|
|
do_pt2_end True
|
|
var_pt2_ratio 0.75
|
|
|
|
cas_sd
|
|
n_det_max_cas_sd 100000
|
|
pt2_max 1.e-4
|
|
do_pt2_end True
|
|
var_pt2_ratio 0.75
|
|
|
|
all_singles
|
|
n_det_max_fci 50000
|
|
pt2_max 1.e-8
|
|
do_pt2_end False
|
|
|
|
cassd
|
|
n_det_max_cassd 10000
|
|
pt2_max 1.e-4
|
|
do_pt2_end True
|
|
|
|
hartree_fock
|
|
n_it_scf_max 200
|
|
thresh_scf 1.e-10
|
|
guess "Huckel"
|
|
|
|
cisd_selected
|
|
n_det_max_cisd 10000
|
|
pt2_max 1.e-4
|
|
|
|
cisd_sc2_selected
|
|
n_det_max_cisd_sc2 10000
|
|
pt2_max 1.e-4
|
|
do_pt2_end True
|
|
|
|
properties
|
|
z_one_point 3.9 |