EOM-CCSD NDO outut

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