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,
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
variable('DIPOLE POLARIZABILITY XX') # XY,XZ,YX,YY, etc.
It might not be available for 1.3.2.
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?
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.
Yes, I see. Thank you for your answer.
This topic was automatically closed 60 days after the last reply. New replies are no longer allowed.