I am interested to compute the conductivity properties of some molecular organic wires in SIESTA.
Since I am new in SIESTA, I would appreciate a guide for beginners to this field.
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I strongly suggest that you start from simple calculations instead going directly for transport calculations. Transport calculation in SIESTA are tricky: you have to define the electrodes, the main region, run optimization calculations for each one, match all of them and finally, do the transport calculation.
In the SIESTA page, you can find links for different tutorials: