Tozer's Lambda diagnostic for CT states

Questions
#1

I was wondering if Tozer’s Lambda diagnostic for CT (Excitation energies in density functional theory: An evaluation and a diagnostic test | The Journal of Chemical Physics | AIP Publishing) can be calculated using Q-Chem. Based on my impression, it used to be available, but now I somehow couldn’t find it in the manual.

#2

The name got changed to SPATIAL_OVERLAP_ANAL = TRUE. However, I just noticed that in the manual I called it SPATIAL_OVERLAP_ANALYSIS, which is not right. I’ve changed the manual for the 6.2 release.

You should see something like

    Spatial overlap (using |orb|):   0.889303

following each excited state.

#3

Thanks, John. This does work for the trunk.

I also figured that the old rem is PBHT_ANALYSIS = TRUE, which is needed for the user who asked me about this since they only have 6.1.

#4

For the time being, PBHT_ANALYSIS still works with the trunk also. It will eventually be deprecated as I am overhauling that code; had intended to finish in time for 6.2 release but it got delayed.