Gaussian basis sets for molecular calculations (correlation consistent basis sets)

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This work is supported by the U.S. National Science Foundation (CHE-0111282 and CHE-0723997 to KAP) and the U.S. Department of Energy, Division of Chemical Sciences, Basic Energy Sciences (through Pacific Northwest National Laboratory, Molecular Theory Group)

Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.

Current correlation consistent basis set bibliography

Correlation consistent basis sets are built up by adding shells of functions to a core set of atomic Hartree-Fock functions. Each function in a shell contributes very similar amounts of correlation energy in an atomic calculation.

For the 1st and 2nd row atoms, the cc-pVDZ (correlation consistent-polarized valence double zeta) basis set adds 1s, 1p, and 1d function. The cc-pVTZ set adds another s, p, d, and an f function, etc.

Various augmentations to these base sets have also been developed. These include the addition of diffuse functions to better describe anions and weakly interacting molecules (aug-cc-pVnZ), as well as special basis sets designed for describing the effects of correlating the core electrons (cc-pCVnZ and cc-pwCVnZ).



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