I was trying to learn how to plot NTOs and difference densities for TDDFT and EOM-CCSD excited states using libwfa but got quite puzzled by the job control. While I have already mentioned two things in trac ticket #2890, I would like to ask two additional questions to which there might be obvious answers:
(1) I ran Example 10.5 on the manual (10.2.9 General Excited-State Analysis‣ 10.2 Wave Function Analysis ‣ Chapter 10 Molecular Properties and Analysis ‣ Q-Chem 5.4 User’s Manual), which says “export of NOs, NTOs and NDOs in MolDen format, densities in cube format, and computation of the ESPs of these densities”. However, what I noticed is that in the “.plots” folder the job generated, there are only cube files but no .mo files. Similar behavior was observed for sample job “sp_adc_wfa.in” (1/2). These seem to indicate that the orbital plots in MolDen format is somehow suppressed by “make_cube_files = true”.
(2) I’m not quite sure how to generate the GS-EX difference density plots for EOM-CCSD. I ran the following calculation:
$molecule
0 1
C 1.331746 0.495076 -0.018037
O 1.023200 -0.680562 0.005977
H 0.567546 1.281583 -0.032606
H 2.385108 0.805133 -0.025252
$end
The only cube file I got is called “_eomee-ccsd_transition_1_a_u_dens.cube”. When I change the method to “adc(2)”, then the behavior is much more like that of CIS/TDDFT (a whole lot of cube files for transition/difference/attach/detach densities). I was thus wondering if these density plots are available for EOM-CC methods.
Comments and suggestions will be appreciated. Thank you in advance!
If you activate cc_eom_prop, then ccman2 should actually compute the excited state densities. And if those are there, then you can also do the attachment/detachment analysis. But I don’t know if anyone ever wrote the interface.
Just to update the status here since some of my conversations with Felix are on the developer site:
For (1), it looks like the current setting of libwfa in Q-Chem supports one format of output at a time (cube files/molden format/fchk), so indeed the description of that sample job doesn’t exactly match what it actually gives.
For (2), it is definitely true that with cc_eom_prop = true, the state 1PDMs are computed and so are the properties related (e.g. the state dipoles). However, the 1PDM-related plots are not generated.
One interesting observation: when I get rid of the line “cc_state_to_opt = [1,1]” in the input, I was able to get the trans/elec/hole densities. This is actually quite surprising (not entirely sure why).
Still no diff/attach/detach densities at the moment for the reasons as Felix commented in trac ticket #2890.
Update: Coincidentally, with the current trunk I found that the EOM-CC diff/attach/detach densities are generated when cc_ref_prop = true; without that keyword they won’t be generated.
