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exlonk.gil

Member

Registered: 2024-06-26

Posts: 2

sobEDA and Excited states

Hi ! I hope this message finds you well,

I want to use sobEDA to analyse the intermolecular interaction between an excited molecule and its environment (taken as a supermolecule, maybe 5 molecules of solvent), can I use sobEDA to do this? Best wishes

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: sobEDA and Excited states

If the excited state can be represented by UKS method, for example, a fragment is CH2 and you set it as singlet (while it is know that ground state of CH2 in fact is triplet. See Section 3.4 of original paper of sobEDA about discussion of (CO)5Cr=CH2), then you can use sobEDA.  However, if a fragment needs other way, such as TDDFT, to represent its excited state, then sobEDA cannot be used.

In your case, assume that the excited molecule is in S1 state and thus UKS cannot be directly calculated, if you compared charge distribution (e.g. using atomic charges) between S1 and T1 of the molecule in its isolated state, and found S1 charge distribution is close to T1, then I think you can approximate the excited molecule as T1 when performing sobEDA/sobEDAw.

exlonk.gil

Member

Registered: 2024-06-26

Posts: 2

Re: sobEDA and Excited states

Thanks a lot for your answer professor, you are very kind, also I want to ask you if maybe are you thinking in doing the implementation of the Interacting Quantum Atoms (IQA) method ?? Best wishes

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: sobEDA and Excited states

It is possible in the future. But currently there are many functions that I think more important to be realized in Multiwfn.