Recent Advances in Correlation Consistent Basis Sets

RECENT ADVANCES IN CORRELATION CONSISTENT BASIS SETS 

The previous section outlined the development of correlation consistent basis sets involving mostly light, p-block elements. In the extension of these ideas to heavier elements, the effects of relafivify on fhe basis set should be introduced. In addition to relativistic effects, the influence of low-lying electronic states must also be considered in the cases of fhe fransifion metals. For most cases only scalar relativistic effects will be considered, i.e., even if spin-orbit coupling is included in the calculations, each i component will be described by the same contracted basis set. The exceptions are the correlation consistent basis sets of Dyall [29-33], which were developed in fully-relafivisfic, 4-component Dirac-Hartree-Fock calculations. These basis sets, which are of DZ-QZ quality, are currently available for the heavier p-block elements, as well as the 4d and 5d transition metals. 

As an alternative to all-electron calculations using either 4-component or DKH calculations, relativistic pseudopotentials (PPs) or effective core potentials (ECPs) provide a very convenient route to accurately including relativistic effects into electronic structure calculations [38,39]. Since PPs replace the low-lying core electrons, their use also results in smaller basis sets. Correlation consistent basis sets 

3 Core correlation basis sets for the post-3d elements 

All of the basis sets discussed in this paper can be downloaded in various formats from either the Pacific Norfhwesf National Laboratory basis set website or the author s website. 

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The alkali and alkaline earth metals Recent Advances in Correlation Consistent Basis Sets... 

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