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Single point calculation for a defined positions

Started by Sara, June 04, 2024, 04:50:09 PM

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Sara

Hi Dr David Dubbeldam,

Is there a way to compute the adsorbate-adsorbate energy for a defined XYZ coordinates for the both adsorbates? I mean I tried to put them in a box but raspa keeps changing the positions, I want it to read the exact positions in the .def file. Is that possible? it is like a single point calculation.