Multiwfn forum

e119340

Member

Registered: 2023-10-06

Posts: 8

Calculating the volume of a molecule

Dear friends, I'm new to the forum, sorry in advance if I make any mistakes.

Could you kindly guide me on how to calculate the volume of a molecule using the Multiwfn software?

How could I calculate the volume of a methane molecule, for example, using outputs from the Gaussian or psi4 software?

Could you kindly provide me with an example for this task?

Thanks in advance.

Best regards,

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Calculating the volume of a molecule

The easiest and most recommended way: Boot up Multiwfn, load .fch file produced by Gaussian or PSI4, then input
12
6
Then you can find vdW volume (enclosed by isosurface of electron density of 0.001 a.u.) on screen, for example:
Volume: 177.09407 Bohr^3 ( 26.24263 Angstrom^3)