Author Topic: Displaced orbitals in Isosuface plot under eigenstate  (Read 1253 times)

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Offline rupen

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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.

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Offline rupen

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Re: Displaced orbitals in Isosuface plot under eigenstate
« Reply #1 on: July 25, 2022, 12:43 »
sir

looking forward for your response. please help.