Dunning basis set

A summary of all calculations is given in Table 5.8. Dunning basis sets are available for p group elements only. Basis set comparisons for other atoms therefore omit this category. Pople bases appear first, followed by the Dunning, ANO, and ECP bases. The mean absolute deviations (MADs) are listed. 

Dunning basis sets have been optimized with atomic configuration interaction calculations and show steady improvement as the basis set quality is increased. The cc-pVQZ set is the most accurate in this category, but its size probably will preclude its use in the larger calculations... 

Table 5 Second moments for CH2F2 calculated using the two Dunning basis sets of Table 4. The H atoms lie in the xz plane, the two F atoms in the yz-plane...

Rayon and Sordo located a set of BCPs in extrema of the potential energy surface of the C2H2...SO2 complex explored at MP2 and QCISD levels with Pople and Dunning basis sets. Three classical properties evaluated at the S... 0, S... Jt and O... H BCPs are reminiscent of van der Waals molecules. 

Two commonly used families of extended basis sets are the Pople basis sets (8) and the Dunning basis sets (27). It is worth making a few brief comments on their notation. 

Dunning basis sets have names such as cc-pVnZ. This notation stands for correlation-consistent polarized valence -zeta. For a double zeta basis set, n is replaced by a D, for a triple zeta basis set, n is replaced by a T, for a quadruple zeta basis set, n is replaced by a Q, for a quintuple basis set we use a 5, and for a sextuple basis set we use a 6. When diffuse functions are included, an aug prefix is included in the name, as in aug-cc-pVTZ. The cc-pVTZ basis set generally has a performance similar to 6-311G(2df,p). A special feature of the Dimning basis sets is that they have been designed so the series DZ, TZ, QZ, 5Z, 6Z... systematically converges on the infinite basis set limit (27). This feature has been exploited in the... 

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