Interaction energies of a proton and lithium cation with NH3, OH2, and HF axe computed at the SCF and Møller-Plesset levels. It is found that the basis set superposition errors at all levels with the 6-3 1G** basis set may be greatly reduced by including an additional diffuse sp shell on first-row atoms; the exponent of this shell has been optimized to 0.1.
- Molecular interactions,
- Double zeta
Available at: http://works.bepress.com/steve_scheiner/269/