Re: Geometry of an Excited States of a molecule.

dummy@example.com (sobereva) — Tue, 20 Oct 2020 22:21:52 +0000

This problem is irrelevant to the functions of Multiwfn. You need to optimize geometry of excited state by quantum chemistry program such as Gaussian and ORCA. For example, if your molecule is a closed-shell system, and you want to optimize S2 state, in Gaussian you can input e.g. # PBE1PBE/6-311G* TD(nstates=5,root=2) opt

Geometry of an Excited States of a molecule.

dummy@example.com (Mvr2301) — Tue, 20 Oct 2020 19:32:49 +0000

I am trying to study the geometry of the excited states of a molecule. How to perform and get the excited state bond length and angle using the Multiwfn?
Thank you.

Multiwfn forum / Geometry of an Excited States of a molecule.

Re: Geometry of an Excited States of a molecule.

Geometry of an Excited States of a molecule.