Multiwfn forum

marziogentile

Member

Registered: 2020-10-28

Posts: 1

Electron excitation analysis between excited states

Is it possible to analyze the hole-electron distribution between two excited states, for instance between S2 and S1? I am trying to do it but it seems to me that is possible only between excited states and the ground state. Thanks in advance.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Electron excitation analysis between excited states

Unfortunately, it is not possible currently. To obtain analysis results similar to hole-electron analysis between two excited states, I suggest generating wavefunction files for S1 and S2 respectively, then use Multiwfn to calculate grid data of difference of their electron densities, then you can use subfunction 3 of main function 18 to characterize the excitation between the two states. Please refer to the example in Section 4.18.3 (you simply need to replace the ground state wavefunction file in this example with an excited state wavefunction file)