A direct optimization technique was applied to determine uniformly balanced, optimum (4s2p), (6s3p), (8s4p), and (10s5p) Gaussian basis sets for the first row atoms. These bases formally correspond to 2G, 3G, 4G, and 5G function representations per symmetry type per shell. The basis sets are throroughly balanced and all satisfy a rather rigorous quality criterion in terms of the local properties of the energy hypersurface over the space of the orbital exponents.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry