Multiwfn forum / Unit conversion ofelectron density, Laplacian of electron density,V(R)

Re: Unit conversion ofelectron density, Laplacian of electron density,V(R)

dummy@example.com (sobereva) — Fri, 18 Dec 2020 04:45:15 +0000

shenaya wrote:

Can you please comment on other two units as well
Laplacian of elctron density e nm-5
V(R) eV nm-3
What should be the correct units for these two?

I suggest using nm^-5 for Laplacian of electron density. Using e*nm^-5 as many literatures is also OK.
"V(R) eV nm-3" is correct

Re: Unit conversion ofelectron density, Laplacian of electron density,V(R)

dummy@example.com (shenaya) — Fri, 18 Dec 2020 01:35:32 +0000

I referred this paper

Re: Unit conversion ofelectron density, Laplacian of electron density,V(R)

dummy@example.com (shenaya) — Fri, 18 Dec 2020 00:52:07 +0000

Can you please comment on other two units as well
Laplacian of elctron density e nm-5
V(R) eV nm-3

What should be the correct units for these two?

Re: Unit conversion ofelectron density, Laplacian of electron density,V(R)

dummy@example.com (sobereva) — Thu, 17 Dec 2020 14:40:54 +0000

Your unit conversion is correct.

Personally I suggest using "nm-3" instead of "e nm-3" for electron density, because integrating electron density results in a dimensionless number, namely number of electron density.

Unit conversion ofelectron density, Laplacian of electron density,V(R)

dummy@example.com (shenaya) — Thu, 17 Dec 2020 01:44:18 +0000

Dear All,

As state in the manual, all the units are in a.u unless specified.

Electron density = 0.328126182
=0.328126182/0.0529^3 e nm-3

Laplacian of electron density =-0.572235415
= -0.572235415/(0.0529^5) e nm-5

V(R) =-4.89E-01
= (-4.89E-01*27.211)/(0.0529^3) eV nm-3

1 a.u eV
1 27.211

1 Bohr nm
1 0.052917

Can you please let me know whether the above unit conversion is correct or not?
Can I write electron density as "e nm-3" ???

thanks and regards,
Shen