Re: Turbomole based CC2 excited state densities

dummy@example.com (sobereva) — Thu, 22 Aug 2024 17:45:45 +0000

Dear Marcin Andrzejak,

I am sorry that I am not a Turbomole user, I don't know what is .cao file...

Best,

Tian

Turbomole based CC2 excited state densities

dummy@example.com (Marcin) — Thu, 22 Aug 2024 09:42:53 +0000

I wonder whether multiwfn is capable of analyzing the correlated density from the CC2 calculations done in Turbomole.

In such calculations Turbomole generates the density containers for all electronic states involved (the ground state and the excited states) that are named like that, e.g. cc2-xs1d-ur-1a"-001.cao.

To my knowledge, these are the only files that contain information on the correlated density from the CC2 job. The molden input file has on the HF orbitals coefficients, basis set, and geometry/normal modes. But the natural orbitals are not there, so there is no way of reconstructing the correlated density from the molden input.

So is there any way of analyzing the correlated density from Turbomole by the MultiWFN software?
Yours!
Marcin Andrzejak