Some basis sets are said to be "correlation consistent". What does it mean in practice ?


Wikipedia has an answer here:


Edit: adding introductory text from Wikipedia:

Some of the most widely used basis sets are those developed by Dunning and coworkers, since they are designed to converge systematically to the complete-basis-set (CBS) limit using empirical extrapolation techniques. For first- and second-row atoms, the basis sets are cc-pVNZ where N=D,T,Q,5,6,... (D=double, T=triples, etc.). The 'cc-p', stands for 'correlation-consistent polarized' and the 'V' indicates they are valence-only basis sets. They include successively larger shells of polarization (correlating) functions (d, f, g, etc.). More recently these 'correlation-consistent polarized' basis sets have become widely used and are the current state of the art for correlated or post-Hartree-Fock calculations.

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    $\begingroup$ It would be nice if the answer contained a bit of what's written in Wikipedia; we can't always count on the bits in Wikipedia being referred to to always be there. $\endgroup$ – J. M. Nov 30 '11 at 7:13
  • $\begingroup$ Good point; I've added it now. $\endgroup$ – David Ketcheson Nov 30 '11 at 12:04
  • $\begingroup$ Wikipedia isn't really answering the question in a physical way. That "answer" is just a summary of the recipe used to achieve the desired physical property. $\endgroup$ – Jeff Apr 13 '13 at 20:38

I recommend reading http://jcp.aip.org/resource/1/jcpsa6/v90/i2/p1007_s1 for an answer to this question.


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