Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited

摘要: Correlation consistent basis sets for accurately describing core–core and core–valence correlation effects in atoms molecules have been developed the second row Al–Ar. Two different optimization strategies were investigated, which led to two families of when optimized functions added standard (cc-pVnZ). In first case, exponents augmenting primitive Gaussian with respect difference between all-electron valence–electron correlated calculations, i.e., plus energy. This yielded cc-pCVnZ family sets, are analogous previously [D. E. Woon T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995)]. Although exhibit systematic convergence energy at complete set limit, intershell (core–valence) energ...