Author Topic: Geometric optimization of the two-probe system?  (Read 728 times)

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Offline hendchem2024

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Geometric optimization of the two-probe system?
« on: July 2, 2024, 09:57 »
I performed a geometric optimization on a single organic compound under a bias voltage from -4 to +4 using Gaussian 16W software. I now want to complete this study by placing this compound between two gold electrodes to form a two-probe system and studying it under the same bias voltages by using QuantumATK software.

I find that there are two main paths, but I don't know which one to follow:
Approach 1: Geometric optimization of the entire two-probe system (starting from scratch):
Begin by drawing the entire system from the beginning, which includes the organic compound and the two gold electrodes.
Perform a geometric optimization of the entire system (the compound between the electrodes) simultaneously.

Approach 2: Partial Geometric Optimization Using Existing Coordinates
Utilize the coordinates of the organic compound that was previously geometrically optimized using Gaussian 16W.
Introduce the two gold electrodes and optimize their positions relative to the fixed coordinates of the optimized compound.

Which of these two approaches is best?
« Last Edit: July 2, 2024, 10:10 by hendchem2024 »