Closed‐shell RHF one‐electron properties are calculated for H2S using a total of 41 different s, p basis sets and two polarized basis sets (6–31G* and 6–31G**). Total energies and geometries alone are not a comprehensive criteria for selecting the best basis sets. It is shown here that the comparison of a number of one‐electron properties can serve as an excellent criteria for testing basis sets. The quality or reliability of a basis set is taken as being its agreement with a large uncontracted s, p basis set (s, p limit).
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry