Thanks for your suggestion!
Then I suspect that my Bader results are not reliable since the integration of the electronic density of my system is not accurate. How could I improve this result?
Search found 2 matches
- Wed Oct 18, 2023 7:40 am
- Forum: Bader
- Topic: Total number of electrons different in Bader and in DFT
- Replies: 3
- Views: 18622
- Tue Oct 17, 2023 9:05 am
- Forum: Bader
- Topic: Total number of electrons different in Bader and in DFT
- Replies: 3
- Views: 18622
Total number of electrons different in Bader and in DFT
Dear Bader users, I am using Bader code to obtain the electron transfer in a complex formed by a carbon nanotube and a transition metal oxide encapsulated. When I run the DFT calculations in CP2K I obtain a number of electrons equal to 4316 but when I run Bader on the electron density cube file i ha...