Author Topic: Geometric optimization of the two-probe system  (Read 872 times)

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Offline hendchem2024

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Geometric optimization of the two-probe system
« on: June 28, 2024, 20:46 »
I am a beginner in the ATK program
I am trying to optimize the geometry of a two-probe system in which a single organic molecule is sandwiched between two gold electrodes
What is the appropriate calculator for this run?(LCAOCalculator OR Device LCAOCalculator OR plane waveCalculator OR semiEmpiricalCalculator OR Device semiEmpiricalCalculator OR ForceFieldCalculator OR GWCalculator   )