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#1 2022-03-05 19:30:17

Abdullah
Member
Registered: 2021-01-28
Posts: 31

Interaction energy and binding energy

Hi sir, we can calculate interaction energy by energy of optimized complex AB - energy of isolated (A+B (in the complex geometry). Is binding energy calculated by difference of optimized complex energy and its parts also isolately optimized  like energy of optimized complex AB - energy of optimized A - energy of optimized B? and is complex energy and interaction energy same?

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#2 2022-03-05 20:28:18

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,611
Website

Re: Interaction energy and binding energy

Your statement about interaction energy and binding energy is correct.

Complexation energy is not well defined, if you use this word in you article, you should present the definition explicitly.

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#3 2022-03-05 20:51:41

Abdullah
Member
Registered: 2021-01-28
Posts: 31

Re: Interaction energy and binding energy

Thanks Professor

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#4 2022-03-05 20:59:09

Abdullah
Member
Registered: 2021-01-28
Posts: 31

Re: Interaction energy and binding energy

In Multiwfn to create ORCA input file for counterpoise corrected energies there are two options, one is Interaction energy with counterpoise correction which generate an input file containing three jobs. in this case CP corrected energies is difference of energy of first job and the energies of 2nd+3rd job?

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#5 2022-03-05 21:09:29

Abdullah
Member
Registered: 2021-01-28
Posts: 31

Re: Interaction energy and binding energy

The other option is of "Interaction energy and complex energy with counterpoise correction". Here what is meant by complex energy and how it is calculated

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#6 2022-03-05 22:37:49

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,611
Website

Re: Interaction energy and binding energy

"7 Interaction energy with counterpoise correction" is used only for calculating counterpoise corrected interaction energy.
"-7 Interaction energy and complex energy with counterpoise correction" also gives you counterpoise corrected energy of complex, which needs additional calcluations.
See http://sobereva.com/542 for more information, in which scripts are provided to extract and derive needed quantites.

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#7 2022-03-05 23:02:25

Abdullah
Member
Registered: 2021-01-28
Posts: 31

Re: Interaction energy and binding energy

Thank you sir

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