Multiwfn forum

MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 15

sobEDA combined with Distortion Energy

Respected Prof. Tian Lu,
I am highly grateful for your guidance and I have also been asking a lot of questions recently, but I thought of creating a separate topic section for this question. Sir, I have earlier mentioned that I could do the sobEDA analysis through the script which gave me the interaction energies and like you explained that distortion energy can be easily calculated by  substracting the electronic energy of TS by the isolated fragment.
           But I was asked to provide the IRC so as to do a complete analysis of distortion/strain energy and how it is countered by the interaction energy in lowering the barrier. Sir, here will I have to do EDA via a scan(CH3-CN example from J. Phys. Chem. A 2023, 127, 33, 7023–7035) as well as calculate distortion energy of relevant steps in IRC or will I have to calculate the EDA energy terms for the individual steps of the IRC.
Sir, my motivation for such analysis has been the Activation Strain Model which shall guide my work in explaining the high energy transition states. I apologize for any silly question due to lack of knowledge but honestly speaking your suggestions and help has brought me this far for which I will always be grateful to you.
Sir, I also deeply apologize if I have been asking something not meant for this forum and also for seeking answers constantly. I shall be very thankful if you could provide me with at least an insight into the topic if the explanation for this question lies beyond the scope of this forum.

Yours Sincerely
Mudit Jain

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: sobEDA combined with Distortion Energy

Dear Mudit Jain,

If you want to fully decompose energy variation, you can calculate deformation energies and perform sobEDA analysis for every point of IRC to check how various physical components change along the reaction coordinate.

Best,

Tian

MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 15

Re: sobEDA combined with Distortion Energy

Respected Prof. Tian Lu,
Thank you once again for humble response. I have understood about how I can fully decompose energy variations along the IRC. I will be doing that for some relevant steps in IRC and hopefully that shall provide an explanation for the high barriers.

Yours Sincerely
Mudit Jain

MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 15

Re: sobEDA combined with Distortion Energy

Respected prof. Tian Lu,
Sir, I have also encountered another issue regarding the sobEDA analysis, i.e., the energies viz, Pauli repulsion, Electrostatic interaction and Orbital interaction that combines to give the total interaction energy vary hugely from the energies obtained from other software like ADF. I have been trying to reproduce the data for some systems whose EDA calculations where carried out using ADF. Although the interaction energy does not differ much, but the other energies mentioned above does not correlate well with that of the ones obtained using ADF.
I would also like to mention that the basis function used have been the same. Also, if there is a way to partition the orbital interaction into sigma and pi contribution, kindly help me with this analysis.

Your Sincerely
Mudit Jain

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: sobEDA combined with Distortion Energy

Dear Mudit Jain,

I do not comment the result of ADF, I never use it. According to the original paper of sobEDA, this method works fairly well for wide variety of systems.

ETS-NOCV is supported by Multiwfn, which is able to further decompose orbital interaction energy given by sobEDA to provide deeper insight.

Best,

Tian

MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 15

Re: sobEDA combined with Distortion Energy

Respected Prof. Tian Lu,
I am extremely grateful to you for your kind and insightful answer. I shall try to analyze the orbital interaction using the ETS-NOCV analysis provided by Multiwfn. I also apologize if I have mistakenly disturbed you by asking about the data comparison of ADF and sobEDA, but I was only asked to do a comparative study of EDA and that created doubts in my mind. Sir, you have always guided me in exploring and learning Multiwfn and I will always be thankful to you for that.

Yours Sincerely
Mudit Jain