MP2/CBS atomic and molecular benchmarks for H through Ar

Abstract

We extrapolate to the MP2/CBS limit with a sequence of optimized n -tuple- ξ augmented polarized basis sets (n=4, 5, 6, and 7) for the entire set of 72 atoms, positive and negative atomic ions, homonuclear diatomic molecules, and hydrides representing the first two rows of the Periodic Table. The second-order correlation energies agree with accurate (±0.01 m Eh) numerical values (He, Be, Ne, Mg, Ar, Zn+2, and Kr) to within ±0.1%. These MP2/CBS limits of the 72 species can now be used as benchmarks to calibrate more approximate calculations using smaller basis sets. © 2010 American Institute of Physics.