2015-03-26 20:32:59 +01:00
|
|
|
cis_dressed
|
|
|
|
|
n_state_cis 10
|
|
|
|
|
n_core_cis 0
|
|
|
|
|
n_act_cis mo_basis_mo_tot_num
|
2015-04-07 10:25:39 +02:00
|
|
|
mp2_dressing false
|
2015-03-26 20:32:59 +01:00
|
|
|
standard_doubles True
|
2015-04-07 10:25:39 +02:00
|
|
|
en_2_2 false
|
2015-03-26 20:32:59 +01:00
|
|
|
|
2015-04-09 21:46:28 +02:00
|
|
|
cas_sd
|
|
|
|
|
n_det_max_cas_sd 100000
|
|
|
|
|
pt2_max 1.e-4
|
|
|
|
|
do_pt2_end True
|
|
|
|
|
var_pt2_ratio 0.75
|
|
|
|
|
|
2015-03-26 20:32:59 +01:00
|
|
|
all_singles
|
|
|
|
|
n_det_max_fci 50000
|
|
|
|
|
pt2_max 1.e-8
|
2015-04-07 10:25:39 +02:00
|
|
|
do_pt2_end false
|
2015-03-26 20:32:59 +01:00
|
|
|
|
|
|
|
|
cassd
|
|
|
|
|
n_det_max_cassd 10000
|
|
|
|
|
pt2_max 1.e-4
|
|
|
|
|
do_pt2_end True
|
