Multiwfn forum

Danmed

Member

Registered: 2023-07-27

Posts: 1

Polarizability of a molecule in the excited state

Hi,

I'm trying to calculate the change in polarizability between the first excited state and ground state of an organic molecule.

My first thought was to calculate the polarizability of the molecule in the GS and S₁ using the polar keyword in Gaussian, and then compute the difference. However, Gaussian doesn't seem to support polar calculations for excited states with Density=(Check,Transition=1).

My question: Can I use Multiwfn to calculate the polarizability directly from the excited state density obtained from Gaussian TD-DFT? If so, what's the recommended workflow?

Thank you!
Dan

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,225

Website

Re: Polarizability of a molecule in the excited state

Density=(Check,Transition=1) is incorrect. This keyword requests to generate transition density, which is not needed in the current situation.

Use: CAM-B3LYP/aug-cc-pVTZ TD(root=x) polar, where x is the index of the excited state of interest.