Author Topic: How to calculate exited states in ATK, knowing that ATK doesn't do TD-DFT  (Read 1194 times)

0 Members and 1 Guest are viewing this topic.

Offline hadhemat

  • Regular QuantumATK user
  • **
  • Posts: 8
  • Country: cz
  • Reputation: 0
    • View Profile
Dear ATK staff,
I need to calculate excited states for my system (ZnO-biomolecule interface). I know that ATK does not support time dependant DFT. Is there a way in ATK to calculate the excited states for my system in ATK?
Thanks

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5410
  • Country: dk
  • Reputation: 89
    • View Profile
    • QuantumATK at Synopsys
Not true excited states, no. But the Kohn-Sham orbitals above the Fermi level do provide some estimate of the excited levels, even if not formally correct...