Walter C. Ermler

<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atoms

An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials (EP). The EP’s are based on numerica...

AB initio effective core potentials including relativistic effects. A procedure for the inclusion of spin-orbit coupling in molecular wavefunctions

<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials including relativistic effects. V. SCF calculations with ω–ω coupling including results for Au2+, TlH, PbS, and PbSe

A b initio self-consistent field calculations are reported for a series of diatomic molecules using relativistic effective core potentials (REP) and basis sets appropriate for ω...

Improved <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective potentials for Ar, Kr, and Xe with applications to their homonuclear dimers

Effective core potentials for the Ar, Kr, and Xe atoms derived from numerical Hartree–Fock and Dirac–Hartree–Fock wave functions are applied in SCF and CI calculations of homonu...

Relativistic Effects in Chemical Systems

Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for an ML revolution a...

<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> relativistic effective potentials with spin–orbit operators. III. Rb through Xe

A refined version of the ‘‘shape consistent’’ effective potential procedure of Christiansen, Lee, and Pitzer was used to compute averaged relativistic effective potentials (AREP...