Author Topic: Radical molecular junction transmission calculation  (Read 47 times)

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Offline cl77

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Radical molecular junction transmission calculation
« on: February 15, 2021, 18:09 »
I am trying to perform transmission spectrum calculations of a molecular junction. The molecule is in the radical state. I am wondering if I can fix a spin of one unpaired electron to the molecule to simulate the molecule in radical state in the device. Is there an option in the calculation set up or a procedure that I could follow?