Author Topic: Displaced orbitals in Isosuface plot under eigenstate  (Read 41 times)

0 Members and 1 Guest are viewing this topic.

Offline rupen

  • Regular ATK user
  • **
  • Posts: 11
  • Country: in
  • Reputation: 0
    • View Profile
Dear sir
I am working on metal molecule metal junctions where I calculated Eigenstates. But the isosurface plot which I am getting is somewhat showing displaced orbitals. Corresponding to sidegroup attached orbitals appearing in opposite direction. As it is ongoing research work , I can’t share more detail. Please let me know if I can share detail through any other way!!! Plz revert back asap.

Regards

Offline rupen

  • Regular ATK user
  • **
  • Posts: 11
  • Country: in
  • Reputation: 0
    • View Profile
Re: Displaced orbitals in Isosuface plot under eigenstate
« Reply #1 on: July 25, 2022, 12:43 »
sir

looking forward for your response. please help.