Multiwfn forum

linda

Member

Registered: 2020-08-27

Posts: 3

units

Hi,

I have found in the manual that "all units are in atomic unit (a.u.)" and also "Atomic unit for electron density can be explicitly written as |e|/Bohr3". Are all topological parameters (like laplacian of electron density, total energy density etc) are in terms of Bohr?

Thank you

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,763

Website

Re: units

Note that Bohr is length unit of atomic system of unit, while |e| is charge unit of atomic system of unit. So, when electron density is expressed in atomic system of unit, you can either simply write a.u. (atomic unit) or equivalently |e|/Bohr^3.

Unless otherwise specified, all values given by Multiwfn are in a.u. For Laplacian of electron density, a.u. is also equivalent to |e|/Bohr^5, because dimension of Laplacian of electron density corresponds to charge divided by length to the fifth power.