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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2 votes
3 answers
129 views

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 ...
Kanghun Kim's user avatar
3 votes
1 answer
26 views

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 ...
Kanghun Kim's user avatar
5 votes
2 answers
274 views

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 ...
Kanghun Kim's user avatar
4 votes
0 answers
79 views

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 ...
Kanghun Kim's user avatar
14 votes
1 answer
285 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 ...
Hayden S's user avatar
  • 890
4 votes
0 answers
78 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.
Bereau's user avatar
  • 821
13 votes
2 answers
1k 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 ...
Camps's user avatar
  • 22.3k