9
$\begingroup$

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

$\endgroup$
3
$\begingroup$

Wikipedia has an answer here:

http://en.wikipedia.org/wiki/Basis_set_(chemistry)#Correlation-consistent_basis_sets

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.

$\endgroup$
  • 2
    $\begingroup$ 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
1
$\begingroup$

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

$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.