Re: << HOMO/LUMO volume >>

dummy@example.com (sobereva) — Mon, 18 Mar 2024 12:27:24 +0000

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

<< HOMO/LUMO volume >>

dummy@example.com (icamps) — Sun, 17 Mar 2024 21:38:07 +0000

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