<![CDATA[Multiwfn forum / Employing electron Excitation Analysis between GS and triplet ES ?]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?id=942 Fri, 26 Jan 2024 21:28:35 +0000 FluxBB <![CDATA[Re: Employing electron Excitation Analysis between GS and triplet ES ?]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3599#p3599 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.

]]> Fri, 26 Jan 2024 21:28:35 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3599#p3599 <![CDATA[Employing electron Excitation Analysis between GS and triplet ES ?]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3598#p3598 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

]]> Fri, 26 Jan 2024 15:08:57 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3598#p3598 久久精品国产99久久香蕉