Multiwfn forum

icamps

Member

Registered: 2018-05-17

Posts: 31

<< HOMO/LUMO volume >>

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,765

Website

Re: << HOMO/LUMO volume >>

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