<![CDATA[Multiwfn forum / << HOMO/LUMO volume >>]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=976 >.]]> Mon, 18 Mar 2024 12:27:24 +0000 FluxBB <![CDATA[Re: << HOMO/LUMO volume >>]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=3734#p3734 Dear Camps,

Volume of an orbital is not well-defined. If it possible to calculate volume enclosed by a certain isovalue of probability density of an orbital.

Tian

]]> Mon, 18 Mar 2024 12:27:24 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=3734#p3734 <![CDATA[<< HOMO/LUMO volume >>]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=3733#p3733 Hello @Tian,

I have two questions:

1-) Is it possible to calculate the volume of the HOMO/LUMO orbitals?

2) Could be possible to relate those volume with the density of probability calculated from given orbital?

Thanks in advance!

Camps

]]> Sun, 17 Mar 2024 21:38:07 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=3733#p3733