The molecular mean-field approach for correlated relativistic calculations.
A new approach for relativistic correlated electron structure calculations is proposed by which a transformation to a two-spinor basis is carried out after solving the four-component relativistic Hartree-Fock equations. The method is shown to be more accurate than approaches that apply an a priori transformation to a two-spinor basis. We also demonstrate how the two-component relativistic calculations with properly transformed two-electron interaction can be simulated at the four-component level by projection techniques, thus allowing an assessment of errors introduced by more approximate schemes.
Sikkema
Jetze
J
Division of Theoretical Chemistry, Faculty of Sciences, Amsterdam Center for Multiscale Modeling, Vrije Universiteit Amsterdam, De Boelelaan 1083 HV Amsterdam, The Netherlands.
Visscher
Lucas
L
Saue
Trond
T
Ilias
Miroslav
M