Author Topic: Electron occupation  (Read 5076 times)

0 Members and 1 Guest are viewing this topic.

Offline NW

  • Heavy QuantumATK user
  • ***
  • Posts: 90
  • Country: se
  • Reputation: 2
    • View Profile
Electron occupation
« on: November 26, 2018, 17:50 »
Hello,

Can I obtain the electron occupation for each orbitals in ATK? If yes, how?
Thanks

Offline Daniele Stradi

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 286
  • Country: dk
  • Reputation: 3
    • View Profile
Re: Electron occupation
« Reply #1 on: November 27, 2018, 09:20 »
Hi,

one solution could be to use Mulliken population analysis:
https://docs.quantumwise.com/manual/Types/MullikenPopulation/MullikenPopulation.html

Best regards,
Daniele

Offline NW

  • Heavy QuantumATK user
  • ***
  • Posts: 90
  • Country: se
  • Reputation: 2
    • View Profile
Re: Electron occupation
« Reply #2 on: December 10, 2018, 17:17 »
I obtained Mulliken population as attached file. I cannot understand why there are 4 electrons (spin.up+spin.down) for each carbon atoms. It seems to be 6. Also, for each C atom there are 5 lines for each spin (two S, two P and one d). What are these S belong to? 1s or 2s or 3s?

Offline Ulrik G. Vej-Hansen

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 426
  • Country: dk
  • Reputation: 9
    • View Profile
Re: Electron occupation
« Reply #3 on: December 11, 2018, 09:09 »
I assume you have used a pseudopotential with 2 electrons in the core, such as the default PseudoDojo. In that case, they are not counted in the analysis.

In a Mulliken Population analysis, the electron density is projected onto the basis functions, so if you have used the PseudoDojo-Medium basis set, there are two 2s-like orbitals, two 2p-like orbitals and one 3d-like orbital. Note that the populations are quite small on the second and fourth basis functions, as they are not the primary basis functions for describing that orbital.


Offline NW

  • Heavy QuantumATK user
  • ***
  • Posts: 90
  • Country: se
  • Reputation: 2
    • View Profile
Re: Electron occupation
« Reply #4 on: December 18, 2018, 13:12 »
I used OMX medium basis set.
Is it a good choice to use OMX or SG15 to obtain Mulliken population?

Offline Daniele Stradi

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 286
  • Country: dk
  • Reputation: 3
    • View Profile
Re: Electron occupation
« Reply #5 on: December 18, 2018, 13:17 »
Yes, it is a good choice.