Questions tagged [basis-set-superposition-error]

For questions about correcting basis set superposition errors (BSSE), which tend to occur when evaluating binding energies.

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1answer
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Is basis set superposition error reduced when using the GAPW method?

CP2K implements the Gaussian and Augmented Planewaves (GAPW) approach for all-electron calculations. My understanding is that the GAPW method involves using atom-centered Gaussian type orbitals to ...
4
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0answers
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What are the some other ways to handle BSSE rather than counterpoise correction and using larger basis sets? [closed]

What one can do to eliminate basis set superposition error (BSSE) if there is no chance to use larger basis sets or counterpoise correction.
13
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2answers
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What are the scientific justifications of the binding energy equation?

There are many problems where we want to calculate the binding energy between two systems. Normally, we have a system A, adsorbent (a surface, a nanotube, a protein, etc.), that interact with a system ...