Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

摘要

Contracted Gaussian basis sets of triple zeta valence (TZV) quality are presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functions for valence shells. All parametersmdash;orbital exponents and contraction coefficientsmdash;have been determined by minimization of atomic selfhyphen;consistent field ground state energies. Advantages and necessary modifications of TZV basis sets are discussed for simple test calculations of molecular energies and nuclear magnetic resonance (NMR) chemical shieldings in treatments with and without inclusion of electron correlation.