Fri, 06 Oct 2023 23:45:17 +0000

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)

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Fri, 06 Oct 2023 15:02:09 +0000

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,

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