Relativistic energy-consistent pseudopotentials—Recent developments

✍ Scribed by Hermann Stoll; Bernhard Metz; Michael Dolg

• Book ID: 102304982
• Publisher: John Wiley and Sons
• Year: 2002
• Tongue: English
• Weight: 134 KB
• Volume: 23
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.10037

✦ Synopsis

The direct adjustment of two-component pseudopotentials (scalar-relativistic + spin-orbit potentials), to atomic total energy valence spectra derived from four-component multiconfiguration Dirac-Hartree-Fock all-electron calculations based on the Dirac-Coulomb-Breit Hamiltonian, has been made a routine tool for an efficient treatment of heavy main-group elements. Both large-core (nsp valence shell) and small-core ((n - 1)spd nsp valence shell) potentials have been generated for all the post-d elements of groups 13-17. At the example of lead and bismuth compounds (PbHal, BiH, BiO, BiHal (Hal = F, Cl, Br, I)), we show how small-core and large-core potentials can be combined in accurate, yet computationally economic, spin-free-state-shifted relativistic electronic structure calculations of molecular ground and excited states.