Interaction energy and binding energy

Abdullah · 2022-03-05 19:30:17

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?

sobereva · 2022-03-05 20:28:18

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.

Abdullah · 2022-03-05 20:51:41

Thanks Professor

Abdullah · 2022-03-05 20:59:09

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?

Abdullah · 2022-03-05 21:09:29

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

sobereva · 2022-03-05 22:37:49

"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.

Abdullah · 2022-03-05 23:02:25

Thank you sir

Multiwfn forum

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

Interaction energy and binding energy

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

Re: Interaction energy and binding energy

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

Re: Interaction energy and binding energy

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

Re: Interaction energy and binding energy

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

Re: Interaction energy and binding energy

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

Re: Interaction energy and binding energy

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

Re: Interaction energy and binding energy

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