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

Journal of Chemical Physics - Tập 100 Số 8 - Trang 5829-5835 - 1994
Ansgar Schäfer1, Christian Huber1, Reinhart Ahlrichs1
1Institut für Physikalische Chemie und Elektrochemie, Lehrstuhl für Theoretische Chemie, Universität Karlsruhe, Kaiserstr. 12, D-76128 Karlsruhe, Germany

Tóm tắt

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 parameters—orbital exponents and contraction coefficients—have been determined by minimization of atomic self-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.

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