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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6 votes
2 answers
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Do the cc/pc/def2 basis sets mathematically converge to the CBS limit, assuming exact CI/DFT?

The cc-, pc- and def2- basis sets are often described as "systematic", in the sense that the results of these basis sets at different cardinal numbers (i.e. the number of ζ's) can be ...
4 votes
0 answers
44 views

How to perform a DFT/def2-PPCBS extrapolation on NWChem

I'm planning to analyse an extremely complex molecule on NWChem(it's practically the only free computational package available package here, and the molecule is so large that running a seemingly ...
14 votes
1 answer
163 views

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 ...
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4 votes
0 answers
61 views

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.
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13 votes
2 answers
336 views

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 ...
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