3 papers
physics.atom-ph2026
Relativistic quintuple-zeta basis sets for the p block
Marten L. Reitsma, Eifion H. Prinsen, Johan D. Polet +2
Relativistic quintuple-zeta basis sets for the p elements are presented. The basis sets for the occupied spinors were optimized at the Dirac-Coulomb self-consistent field (SCF) lev…
physics.atom-ph2025
Relativistic quintuple-zeta basis sets for the s block
Marten L. Reitsma, Eifion H. Prinsen, Johan D. Polet +2
Relativistic basis sets of quintuple-zeta quality are presented for the s-block elements. The basis sets include SCF exponents for the occupied spinors and for the np shell (the la…
physics.chem-ph2024
A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions
Chaoqun Zhang, Kirk A. Peterson, Kenneth G. Dyall +1
A new computational framework for spinor-based relativistic exact two-component (X2C) calculations is developed using contracted basis sets with a spin-orbit contraction scheme. Ge…