When computing potential integrals

1

I’m calculating the ESP surface for my molecule (version 1.6) and get this message repeated over and over:

When computing potential integrals with different bra and ket basis, the atom definition is taken from the bra basis.

The jobs completes and exits normally – but why am I getting this message?

2

Because Psi thinks the bra and ket basis are different. Now, whether it should think they’re different is another matter altogether, and looking at the code, I suspect there are a lot of false positives.

As always, I ask for a minimal reproducible example.

3

Thanks. OK, I will try to send an example.

A key thing is that the same molecule under version 1.5 does not give this message.

4

Right, the error message was added in PR#2388, which was part of 1.6.

Water will probably show the same error. The molecule is going to be the least interesting part of the input file.

5

OK. I can’t show you the exact molecule – let me work up an example.

But here’s the rest of the input:

molecule mol {
0 1
[COORDS]
no_reorient
no_com
}

set scf_type df
set basis aug-cc-pVTZ
set reference rks
set_num_threads(62)

props, wfn = psi4.properties('b3lyp-d3bj/aug-cc-pVTZ', return_wfn=True, properties=["DIPOLE_POLARIZABILITIES", "MULLIKEN_CHARGES", "DIPOLE"])
set cubeprop_tasks ['esp','orbitals']
cubeprop(wfn)
mol.print_out()
print_variables()