Multiwfn forum
Multiwfn official website: //www.umsyar.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
- Topics:Active|Unanswered
#12022-01-20 12:26:19
- sajal
- Member
- Registered: 2022-01-20
- Posts: 2
Bader charge calculation
How do I calculate the Bader charge in CP2K with the periodic system using multwfn?
Offline
#22022-01-20 13:50:30
Re: Bader charge calculation
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.
Offline
#32022-01-24 10:53:32
- sajal
- Member
- Registered: 2022-01-20
- Posts: 2
Re: Bader charge calculation
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?
Offline
#42022-01-24 11:41:42
Re: Bader charge calculation
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.
Offline