All-electron double zeta basis sets for the most fifth-row atoms: Application in DFT spectroscopic constant calculations

Gaussian basis set of double zeta qualit

Gaussian basis set of double zeta quality for atoms K through Kr: Application in DFT calculations of molecular properties

✍ G. G. Camiletti; S. F. Machado; F. E. Jorge 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 117 KB

## Abstract Contracted basis sets of double zeta (DZ) quality for the atoms from K to Kr are presented. They were determined from fully optimized basis sets of primitive Gaussian‐type functions generated in atomic Hartree‐Fock calculations. Sets of Gaussian polarization functions optimized at the M