Multiwfn forum / Evaluate contribution of energy from a single molecule

Re: Evaluate contribution of energy from a single molecule

dummy@example.com (amin.alibakhshi@hotmail.c) — Mon, 30 Nov 2020 16:50:02 +0000

thanks so much

Re: Evaluate contribution of energy from a single molecule

dummy@example.com (sobereva) — Sun, 29 Nov 2020 18:06:25 +0000

I have updated Multiwfn manual and upload it to Multiwfn website, the newly added Section 4.17.9 illustrated how to derive atomic energy using basin analysis module.

Re: Evaluate contribution of energy from a single molecule

dummy@example.com (sobereva) — Sat, 21 Nov 2020 20:57:31 +0000

You can use basin analysis module to integrate energy density in atomic basin to derive atomic contribution to system energy, then you need to manually sum up atomic contributions to fragment contribution. You also need to revise the integration value according to virial ratio if DFT is used.

I intend to add corresponding example in Section 4.17 of Multiwfn manual, however currently I am in terrible busy. I plan to upload updated Multiwfn manual after 5~6 days, and meantime will let you know here.

Re: Evaluate contribution of energy from a single molecule

dummy@example.com (amin.alibakhshi@hotmail.c) — Sat, 21 Nov 2020 11:21:58 +0000

sobereva wrote:

Hello,
In principle it is possible, you simply need to sum up atomic contributions as molecule contribution.

many thanks prof. Lu both for your answer and for your super great job
one last question, is it already implemented and can be carried in Multiwfn? If yes, I would appreciate some few hints
Best regards,
Amin

Re: Evaluate contribution of energy from a single molecule

dummy@example.com (sobereva) — Fri, 20 Nov 2020 20:36:08 +0000

Hello,

In principle it is possible, you simply need to sum up atomic contributions as molecule contribution.

Evaluate contribution of energy from a single molecule

dummy@example.com (amin.alibakhshi@hotmail.c) — Fri, 20 Nov 2020 13:10:13 +0000

Hi everyone,
I am wondering, is there any possibility to evaluate/approximate the total energy of a single molecule in a cluster of few molecules via Multiwfn (contribution of a single molecule into the total energy of the cluster which we calculate via QM) ? (something like calculating per atom energies via energy decomposition analysis but instead of atom, this time for a whole molecule).
thanks in advance for any help.
Best regards,
A.