Energies, geometries and one-electron properties of NH3 were calculated with 47 different sp basis sets. These properties were then compared with those calculated with a large unconstrained and uncontracted sp basis set, which for our purposes was deemed to represent the sp limit. Such comparisons in an aggregate form were used to form conclusions about the quality and reliability of all 47 non sp limit basis sets.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry