How are densities (and spin densities) plotted in EOM calculations?

Questions
#1

The cube file/plots capability in typical Q-Chem calculations is pretty nice. I can’t seem to figure out to do the same for EOM calculations (EOM-IP-CCSD in my case). Neither cc_eom_prop nor $plots inputs seem to generate anything. Is it buried in the WFA functionality somewhere?

Thanks!

#2

It’s been a while since we used cube files for EOM. In ccman2, we are using libwfa for all analyses. It generates molden files. Also, it might be possible to do it via IQmol, but I am not sure.

#3

I’ve managed to plot Dyson orbitals computed with EOM-IP-CCSD in the past using the following combination:

make_cube_files = true
IANLTY = 200
$end

$plots
…

Not sure if that would also work for MOs though.

#4

Following up on an old ticket here…

Here’s how we got the densities to be plotted properly:

$rem
…(eom job)…
!libwfa
state_analysis true
cc_eom_prop true
make_cube_files 1
plot_spin_density 1
$end

$plots
comment
200 -8.0 8.0
200 -8.0 8.0
200 -8.0 8.0
0 1 0 0
0
$end

With this setup, you’ll obtain densities and spin densities for each requested EOM state.