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Topics - rupen

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kindly let me know for a MMM junction how can i change bond length of gold atom and anchor atom so that anchor atom distance with other connected atoms should not change.

PROBLEM EXPERIENCED :- when i change gold atom distance with anchor atom then selecting gold atom first followed by anchor atom,anchor atom moves and hence its bond length with other connected also changes.

please reply asap.

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.


Dear Sir,

I am working on metal-molecule-metal junction. I want to know where to define the fermi level of gold electrodes as by default it uses 0 eV.
Please reply asap.


I have tried phonon spectrum calculation but my calculation fails after running for about 20 minutes.
I have attached the error message. kindly let me know the reason. how can i performthis calculation?

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