Author Topic: Partial geometric optimization  (Read 740 times)

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Offline hendchem2024

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Partial geometric optimization
« on: July 2, 2024, 10:14 »
How to perform partial geometric optimization
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 voltage using QuantumATK software.

Ask about a way to use the coordinates of an organic compound that was previously geometrically optimized using a Gaussian 16W, place it between two gold electrodes and partially optimize the geometry of the two-probe system