Multiwfn forum / Interaction energy and binding energy

Re: Interaction energy and binding energy

dummy@example.com (Abdullah) — Sat, 05 Mar 2022 23:02:25 +0000

Thank you sir

Re: Interaction energy and binding energy

dummy@example.com (sobereva) — Sat, 05 Mar 2022 22:37:49 +0000

"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.

Re: Interaction energy and binding energy

dummy@example.com (Abdullah) — Sat, 05 Mar 2022 21:09:29 +0000

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

Re: Interaction energy and binding energy

dummy@example.com (Abdullah) — Sat, 05 Mar 2022 20:59:09 +0000

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?

Re: Interaction energy and binding energy

dummy@example.com (Abdullah) — Sat, 05 Mar 2022 20:51:41 +0000

Thanks Professor

Re: Interaction energy and binding energy

dummy@example.com (sobereva) — Sat, 05 Mar 2022 20:28:18 +0000

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.

Interaction energy and binding energy

dummy@example.com (Abdullah) — Sat, 05 Mar 2022 19:30:17 +0000

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?