Multiwfn forum

mbergami

Member

Registered: 2020-01-12

Posts: 11

Electron excitation analysis of a very large wavefunction

Hi all,

I am trying to perform excitation analysis only for the first excited state of a system with 561 atoms. I employed TD-DFT/6-311G(d,p) with LC-wHPBE using Gaussian 16. Now I have the .log and .fchk of this wavefunction. Moreover, I have 300 wavefunctions of different geometries of this system to analyse in the same way, and I need to accelerate the excitation analysis.

I want to perform the analysis with the function “18 Electron excitation analysis” and “1 Analyze and visualize hole&electron distribution, transition density, and transition electric/magnetic dipole moment density” to get fragment contributions using “2 Hirshfeld partition”.

The system and wavefunction are very large, so it’s too slow. Is there any way to accelerate? Is there an alternative using Multiwfn's other functionalities to perform this analysis faster?

In principle, I need the fragments' contributions for hole and electron only of S1, hole and electron overlap, and, if possible, also perform an IFCT analysis to determine the CT or LE character of this excited state.

Any help will be very welcome!