Problem

Calculate the total energy and 1s orbital energy for Ne using the Hartree–Fock method an...

Calculate the total energy and 1s orbital energy for Ne using the Hartree–Fock method and the (a) 3-1G, (b) 6-31G*, and (c) 6-311+G** basis sets. Note the number of basis functions used in the calculations. Calculate the relative error of your result compared with the Hartree–Fock limit of -128.854705 hartree for each basis set. Rank the basis sets in terms of their approach to the Hartree–Fock limit for the total energy.

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Solutions For Problems in Chapter 10