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andrzejek

Member

Registered: 2024-12-09

Posts: 28

Visualize S1->T1 ISC

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Visualize S1->T1 ISC

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.

andrzejek

Member

Registered: 2024-12-09

Posts: 28

Re: Visualize S1->T1 ISC

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

Last edited by andrzejek (2024-12-10 20:07:21)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Visualize S1->T1 ISC

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.

andrzejek

Member

Registered: 2024-12-09

Posts: 28

Re: Visualize S1->T1 ISC

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.