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Re: computation of atomic radii and molecular surfaces via QTAIM

dummy@example.com (amin.alibakhshi@hotmail.c) — Tue, 06 Sep 2022 14:51:34 +0000

I found what I was looking for and noticed it is already implemented in the Multiwfn (e.g. example of page 699).
Many thanks for developing such an amazing code
Best,
Amin

Re: computation of atomic radii and molecular surfaces via QTAIM

dummy@example.com (amin.alibakhshi@hotmail.c) — Tue, 06 Sep 2022 13:46:38 +0000

sobereva wrote:

Dear Amin,
It is possible to calculate radius of isolated atom/ion using Multiwfn based on isosurface of rho=0.001 a.u., however this is not directly applicable to atoms in molecular environment.
Best,
Tian

Dear Tian,
Can some sort of on-the-fly optimization of atomic radii in a way to give the highest overlap between the generated vdW surfaces using those radii and calculated basins, be a potential solution?
I would highly appreciate your comments on that.
Best,
Amin

Re: computation of atomic radii and molecular surfaces via QTAIM

dummy@example.com (sobereva) — Tue, 06 Sep 2022 13:40:07 +0000

Dear Amin,

It is possible to calculate radius of isolated atom/ion using Multiwfn based on isosurface of rho=0.001 a.u., however this is not directly applicable to atoms in molecular environment.

Multiwfn is able to calculate volume (V) of atoms in a molecule, if you simply assume that V=4/3*pi*r^3, then the (effective) radius (r) may be estimated.

Best,

Tian

Re: computation of atomic radii and molecular surfaces via QTAIM

dummy@example.com (amin.alibakhshi@hotmail.c) — Tue, 06 Sep 2022 13:36:10 +0000

sobereva wrote:

Dear Amin Alibakhshi,
I don't well understand your problem. AIM doesn't provide an unambiguous definition of atomic radius and surface.
Best,
Tian

thanks a lot prof. Lu for your response. I had read some papers which used AIM to compute atomic radii but I cannot find them. Apart from using AIM, can Multiwfn somehow give a quantum mechanically computed estimation of atomic radii? I heard it is possible but I cannot find much details on it in the manual.
Best,
Amin

Re: computation of atomic radii and molecular surfaces via QTAIM

dummy@example.com (sobereva) — Tue, 06 Sep 2022 12:59:11 +0000

Dear Amin Alibakhshi,

I don't well understand your problem. AIM doesn't provide an unambiguous definition of atomic radius and surface.

Best,

Tian

computation of atomic radii and molecular surfaces via QTAIM

dummy@example.com (amin.alibakhshi@hotmail.c) — Tue, 06 Sep 2022 09:01:22 +0000

Hi everyone,
I have a question regarding the quantum theory of atomes-in-molecules implemented in Multiwfn.
I am interested to approximate the total surface of a molecule as well as an estimation of atomic radii in a specific molecule based on this method/basin analysis. I would be so thankful for any hint.
Best regards,
Amin Alibakhshi