Multiwfn forum / Bader charge calculation

Re: Bader charge calculation

dummy@example.com (sobereva) — Mon, 24 Jan 2022 11:41:42 +0000

sajal wrote:

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?

It may work, you can have a try.

Re: Bader charge calculation

dummy@example.com (sajal) — Mon, 24 Jan 2022 10:53:32 +0000

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?

Re: Bader charge calculation

dummy@example.com (sobereva) — Thu, 20 Jan 2022 13:50:30 +0000

Sorry, this has not been supported yet, but will be supported in the future (maybe this year).

PS: Bader charge is not a good choice, it is not only very time-consuming but also poor. You may consider calculating 1.2*CM5 charge using Multiwfn based on .molden file of CP2K.

Bader charge calculation

dummy@example.com (sajal) — Thu, 20 Jan 2022 12:26:19 +0000

How do I calculate the Bader charge in CP2K with the periodic system using multwfn?