Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Pages: 1
Thank you for your kind reply. I was wondering if we can have a big enough simulation cell and perform Bader charges for some atoms in the middle, would that work?
How do I calculate the Bader charge in CP2K with the periodic system using multwfn?
Pages: 1