« previous next »
Pages: [1]   Go Down

Author Topic: Basis set  (Read 3794 times)

0 Members and 1 Guest are viewing this topic.

Offline Mubashir hamid

  • Regular QuantumATK user
  • **
  • Posts: 12
  • Country: in
  • Reputation: 0
    • View Profile
Basis set
« on: May 6, 2020, 16:22 »
On choosing two different basis sets( single zeta and double zeta polarised basis sets) there is no difference in simulation results . Is it normal or not
Logged

Offline mlee

  • QuantumATK Guru
  • ****
  • Posts: 173
  • Country: dk
  • Reputation: 7
    • View Profile
Re: Basis set
« Reply #1 on: May 7, 2020, 09:17 »
It depends on material.
It will be helpful to see the manual page:
https://docs.quantumatk.com/manual/technicalnotes/atk_pseudo_basis/atk_pseudo_basis.html
Logged
Pages: [1]   Go Up
« previous next »