Author Topic: How to perform geometric optimization of a two-probe system  (Read 756 times)

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Offline hendchem2024

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How to perform geometric optimization of a two-probe system (a molecule sandwiched between two gold electrodes) under a bias voltage from -4 to +4?

Note that the molecule was previously geometrically optimized under bias voltages from -4 to +4 using the Gaussian 16W program.