I am calculating a four-electrode single-molecule device based on a graphene-naphthalene molecule-graphene structure, which has a total of 338 atoms. I have already calculated the transmission rate. When using tbtrans to perform the calculation of projected transmission, I encountered the problems: "tbt: Please ensure the projection eigenvalues are aligned as you suspect. tbt: Molecular states hybridize in proximity and energy levels might shift." Which settings should I mainly modify?
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1 - 4$\begingroup$ This question is similar to: Problem when performing the calculation of projected transmission using TBTrans. If you believe it’s different, please edit the question, make it clear how it’s different and/or how the answers on that question are not helpful for your problem. $\endgroup$AbdulMuhaymin– AbdulMuhaymin2025-04-27 06:24:15 +00:00Commented Apr 27 at 6:24
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