Accessing calculated polarisability directly

[MMW]

Hello,

I’m using Psi4 1.3.2 and I’m trying to access the calculated properties directly.

I can access the ESP points and the multipoles with the following code:

E, wfn = prop(“b3lyp”, properties=[“GRID_ESP”, “DIPOLE_POLARIZABILITIES”], return_wfn=True)
Vvals = wfn.oeprop.Vvals()

oeprop(wfn, ‘MULTIPOLE(4)’, title=‘multipoles’)

and for example:
dipole_x = wfn.variable(“Dipole X”)

Is it possible to access the calculated polarisability in a similar manner?

With kind regards,
Madeleine

[hokru]

Please upgrade to the latest psi4 v.1.5!

Yes, they are in the global variable space for the current version:
You can see all those with print_variables()

variable('DIPOLE POLARIZABILITY XX') # XY,XZ,YX,YY, etc.

It might not be available for 1.3.2.

[MMW]

Thank you very much! It works even with psi4 1.3.2.

I tested before
wfn.variable("DIPOLE POLARIZABILITY XX")
but I could not access it. Omitting the wfn. made it work.

Is there another reason why I should upgrade to the lastest psi4 1.5?

[jmisiewicz]

1.3.2 was released in May 15, 2019, whereas 1.5 was released two weeks ago, so you’re missing over two and a half years of development.

How important those development changes are depends on your use case. For DFT properties, the most important ones are bringing our UHF/UKS second-order properties up to par with our RHF/RKS ones, and some technical changes to our DFT integration procedures. I’m not a DFT developer, so Holger would know more than I would about the numerical integration tweaks.

[MMW]

Yes, I see. Thank you for your answer.