Hello all,
I’ve been trying to get EOM-CCSD natural difference orbitals out of QChem 5.4.2, but to no avail.
Does anyone know if this is actually possible? Going from this post, I’m wondering if the ccman2-to-libwfa interface allows for the passing of densities:
It is working - we are using this feature all the time. Could you please post the input?
Hi Anna,
I encountered this issue again I was preparing for the webinar last week. One input that can reflect the issue:
$molecule
0 1
C 1.33175 0.49508 -0.01804
O 1.02320 -0.68056 0.00598
H 0.56755 1.28158 -0.03261
H 2.38511 0.80513 -0.02525
$end
$rem
jobtype sp
method eom-ccsd
basis 6-31+g(d)
ee_states 2
cc_trans_prop 1
cc_eom_prop true
state_analysis true
plots true
make_cube_files true
nto_pairs 2
wfa_level 4
$end
$plots
grid_points 100 100 100
$end
The list of cube files generated are:
_eomee-ccsd_transition_1_a_u_dens.cube
_eomee-ccsd_transition_2_a_u_dens.cube
ccsd_eomee_ccsd_rhfref_singlets_1_1_elec.cube
ccsd_eomee_ccsd_rhfref_singlets_1_1_hole.cube
ccsd_eomee_ccsd_rhfref_singlets_1_1_nto.41.cube
ccsd_eomee_ccsd_rhfref_singlets_1_1_nto.42.cube
ccsd_eomee_ccsd_rhfref_singlets_1_1_trans.cube
ccsd_eomee_ccsd_rhfref_singlets_1_2_elec.cube
ccsd_eomee_ccsd_rhfref_singlets_1_2_hole.cube
ccsd_eomee_ccsd_rhfref_singlets_1_2_nto.41.cube
ccsd_eomee_ccsd_rhfref_singlets_1_2_nto.42.cube
ccsd_eomee_ccsd_rhfref_singlets_1_2_trans.cube
As I mentioned in the post that the user here referred to, I was able to get cube files related to the transition density related properties, such as the transition/elec/hole densities and the NTOs, but the cube files that related to excited state density, e.g., diff/attach/detach densities are missing.
I wonder if you know how one can tweak the input keywords to get those excited-state density related plots, or is there truly a problem within the ccman2/libwfa interface?
Thanks, Yuezhi
Two updates:
(1) I coincidentally found out today that the trick to have libwfa generate excited state density related plots is to have cc_ref_prop = true in the input. With that keyword set, the input I posted above managed to produce difference, attachment, and detachment densities.
(2) It seems that the NDOs can only be generated within the Molden format (rather than cube files) right now. The following input works:
$molecule
0 1
C 1.33175 0.49508 -0.01804
O 1.02320 -0.68056 0.00598
H 0.56755 1.28158 -0.03261
H 2.38511 0.80513 -0.02525
$end
$rem
jobtype sp
method eom-ccsd
basis 6-31+g(d)
ee_states 2
cc_ref_prop true
cc_eom_prop true
cc_trans_prop true
state_analysis true
nto_pairs = 2
wfa_level 4
molden_format true
$end