Multiwfn forum

naser

Member

Registered: 2023-06-21

Posts: 2

Atomic effective volume, free volume and polarizability

Hi All,

I am trying to calculate atomic effective and free volume. I have wondering how to get the wavefunction file for carbon, hydrogen, etc. Is there any website, I can download from? Or, what would be recommended software to generate them?

Thanks in advance for your help.

With regards,

Abu

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Atomic effective volume, free volume and polarizability

Dear Abu,

Many quantum chemistry program can generate them, such as Gaussian (commerical), ORCA (free), GAMESS-US (free), etc. See beginning of Chapter 4 of Multiwfn manual on how to generate them.

You can also find "atomwfn" subfolder in "examples" folder in Multiwfn binary package, in this folder there are sphericalized .wfn files for atoms in the first four rows.

Best regards,

Tian

naser

Member

Registered: 2023-06-21

Posts: 2

Re: Atomic effective volume, free volume and polarizability

Dear Tian,

Thank you very much for your quick response. That was very useful.

With best regards,

Naser