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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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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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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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 ...
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How to perform a DFT/def2-PPCBS extrapolation on NWChem [closed]
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 ...
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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.
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Does the accuracy of RI-MP2 follow the higher number of zetas of the main and fitting bases?
It has been answered to my previous question that RI-MP2/cc-pVTZ/cc-pVTZ gives results of the same quality as MP2/cc-pVTZ. I then started to think about RI-MP2/cc-pVTZ/cc-pVQZ.
The term "basis ...
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Can I freeze f functions from a TZ basis set during MP2 (but not during H-F) to speed up calculations?
This is another question about my molecule; as I'm not doing this as an academical affiliate(I'm currently majoring in mathematics), I have only NWChem and my personal laptop on the mix, and thus need ...
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