Multiwfn forum / Visualize S1->T1 ISC

Re: Visualize S1->T1 ISC

dummy@example.com (andrzejek) — Wed, 11 Dec 2024 16:27:34 +0000

Thanks Professor. I don't necessarily need to stick with NTO; if there's an other approach to visualize orbitals that indicate El Sayed rule happens, it's fine.

Re: Visualize S1->T1 ISC

dummy@example.com (sobereva) — Tue, 10 Dec 2024 22:15:35 +0000

I made a mistake previously, I thought you want to analyze S0->S1.

In the present situation, you can perform NTO analysis respectively for S0->S1 and S0->T1 transitions, if fortunately you find the hole orbitals of the two transitions are very similar, then you can approximately regard NTO(particle) of S0->S1 and NTO(particle) of S0->T1 as NTO(hole) and NTO(particle) of S1->T1, respectively.

Re: Visualize S1->T1 ISC

dummy@example.com (andrzejek) — Tue, 10 Dec 2024 17:15:24 +0000

Thank for the answer Professor,
NTO would yield me pair of orbitals for each state - hole and particle. Does it mean, to assess the nature S1->T1 I compare particle of S1 (as a source) with hole of T1 (as a target?) or all four orbitals (but how to interpret then?)
/edit: I actually use orca so maybe there's an option to do it straightforwardly in it?
thank you

Re: Visualize S1->T1 ISC

dummy@example.com (sobereva) — Tue, 10 Dec 2024 00:53:46 +0000

It is possible. You can use Multiwfn to perform NTO analysis first to try to generate the two orbitals dominating the S0-T1 excitation, and then use main function 0 of Multiwfn to visualize the two NTOs to examine their characters.

Visualize S1->T1 ISC

dummy@example.com (andrzejek) — Mon, 09 Dec 2024 18:57:58 +0000

Hello,
I wish to examine assess whether observed large SOC values for transition from S1 to T1 state is related to the El Sayed rules. Is it possible to visualize the orbitals involved in the process using MultiWFN?
Thanks