QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: rupen on July 23, 2022, 05:52

Title: Displaced orbitals in Isosuface plot under eigenstate
Post by: rupen on July 23, 2022, 05:52

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

Title: Re: Displaced orbitals in Isosuface plot under eigenstate
Post by: rupen on July 25, 2022, 12:43

sir

looking forward for your response. please help.