Multiwfn forum
Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
- Topics: Active | Unanswered
#1 2020-12-17 01:44:18
- shenaya
- Member
- Registered: 2019-10-16
- Posts: 34
Unit conversion ofelectron density, Laplacian of electron density,V(R)
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
as
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
Last edited by shenaya (2020-12-17 01:44:38)
Offline
#2 2020-12-17 14:40:54
Re: Unit conversion ofelectron density, Laplacian of electron density,V(R)
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.
Offline
#3 2020-12-18 00:52:07
- shenaya
- Member
- Registered: 2019-10-16
- Posts: 34
Re: Unit conversion ofelectron density, Laplacian of electron density,V(R)
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?
Offline
#4 2020-12-18 01:35:32
- shenaya
- Member
- Registered: 2019-10-16
- Posts: 34
Re: Unit conversion ofelectron density, Laplacian of electron density,V(R)
I referred this paper
Offline
#5 2020-12-18 04:45:15
Re: Unit conversion ofelectron density, Laplacian of electron density,V(R)
Can you please comment on other two units as well
Laplacian of elctron density e nm-5
V(R) eV nm-3What 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
Offline