MBIS_VOLUME_RATIOS behaviour

[q-posev]

Hello Psi4.

I have been doing some oeprop calculations and noticed that the oeprop module is case-sensitive, meaning some properties are not computed if requested from oeprop in lower case. Perhaps it is a common knowledge, but since this was not mentioned in the oeprop documentation - I bring it here.

However, my issue is related to MBIS_VOLUME_RATIOS. When given in lower case to oeprop - Psi4 performs free-atom calculations for each atom type in the molecule (confirmed by .log file contents too), but does not perform (or at least does not print) the MBIS volume ratios. Thus, it seems like it does some premilinary MBIS calculations to get free-atom volumes, which is a bit surprising since I would expect it to ignore the mbis_volume_ratios option whatsoever (since it's lower-case). When given in upper case - Psi4 runs and prints as expected. The issue is really when the option is given in lower case.

Observed with both Psi4 v.1.8 and 1.8.2 installed via conda-forge

Code to reproduce:

molecule lig {
0 1
O   0.0  0.5  0.0
H   0.5  0.0  0.0
H  -0.5  0.0  0.0

no_reorient
symmetry c1
}

set basis def2-TZVPPD
set print 2

grad, wfn = gradient('wb97m-d3bj', return_wfn=True)
oeprop(wfn, 'dipole',  'quadrupole', 'mbis_volume_ratios')

[philipmnel]

Thanks for the bug report. This should be fixed by #3086.

[loriab]

closed by #3086