Core-valence correlation consistent basis sets for second-row atoms (Al-Ar) revisited

摘要

The augmented tight-d cc-pV(n+d)Z (where n = D,T,Q,5) basis sets are now the recommended "standard" correlation consistent basis set for second-row atoms.These revised sets,however,do not have a suitable corresponding core-valence basis set series to enable an assessment of core-valence corrections.This is particularly important when such effects are assessed and are used as an additive effect,as is done in composite methods.Thus,there is a need for a new "standard" core-valence series of basis sets for second-row atoms that builds systematically upon the cc-pV(n+d)Z sets.In this study,we develop the cc-pCV(n+d)Z basis set series and demonstrate their usefulness through molecular benchmark calculations for a series of second-row systems.These revised core-valence basis sets provide greater consistency in the description of core-valence effects with respect to change in basis set,enabling greater utility of the sets,even for the lower values of n.