Multiwfn forum

Heliumqt

Member

Registered: 2024-01-26

Posts: 3

Employing electron Excitation Analysis between GS and triplet ES ?

Dear all,

I was wondering if it is possible to perform fragment contributions to hole and electron between ground state and triplet ES (calculated utilizing standard dft, not tddft) of a molecule, or electron difference analysis between the two to analyze charge transfer?. Or is this type of analysis only applicable in vertical excitation?

Thank you

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Employing electron Excitation Analysis between GS and triplet ES ?

If you calculating triplet excited state in terms of delta-SCF rather than TDDFT, then hole-electron analysis module in Multiwfn cannot be used. However, in this case you can still obtain electron density difference (EDD) between the triplet excited state and singlet ground state, and it is possible to calculate fragment charge for the two states to characterize electron transfer, and for this kind of analysis the excitation can either be vertical or adiabatic.