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Extra info for Advances in Chemical Physics, Vol.1 (Interscience 1958)
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11s, 10p, 9d, 8f, 7g, 6h, 5i, 4k, 3l, 2m] contraction. The new sets are available in Supporting Information. g. dipole and quadrupole moments), others require much greater effort, such as thermochemical properties. Recent studies on more than 180 small-to-medium size molecules demonstrated that basis sets of aV7Z quality or better are required if ‘‘chemical accuracy’’ (±1 kcal/mol) is to be uniformly achieved in the FC part of the problem using only the ‘‘raw’’ energies. The term ‘‘raw’’ implies that no secondary extrapolation procedure has been applied.
Some of the larger differences occur for the hydrides, where DPP ? MVD for xe change by 2–4 cm-1 when increasing the basis set from TZ to QZ in core-correlation calculations. In these cases, though the majority of the differences between DK and PP appear to reside in the TZ sets since at the QZ level, the values of DPP ? MVD are only a few tenths of a cm-1 (with d electrons correlated). 2 Third- versus second-order DKH Tsuchiya et al. [40] have suggested that for elements heavier than Z = 81, at least third-order DKH should be used.
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