<![CDATA[Multiwfn forum / units]]> http://sobereva.com/wfnbbs/viewtopic.php?id=535 Thu, 29 Jul 2021 22:05:58 +0000 FluxBB <![CDATA[Re: units]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=1898#p1898 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.

]]> Thu, 29 Jul 2021 22:05:58 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=1898#p1898 <![CDATA[units]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=1897#p1897 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

]]> Thu, 29 Jul 2021 18:26:43 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=1897#p1897