Basis set limits of the second order Moller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene

摘要

We report second order M0ller-Plesset (MP2) and MP2-F12 total energies on He, Ne, Ar, H2O, CH4, C2H2, C2H4, and C6H6, using the correlation consistent basis sets, aug-cc-pVXZ (X=D-7). Basis set extrapolation techniques are applied to the MP2 and MP2-F12/B methods. The performance of the methods is tested in the calculations of the atoms, He, Ne, and Ar. It is indicated that the two-point extrapolation of MP2-F12/B with the basis sets (X=5,6) is the most reliable. Similar accuracy is obtained using two-point extrapolated conventional MP2 with the basis sets (X=6,7). For the molecules investigated the valence MP2 correlation energy is estimated within 1 mE_h.