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.
Division of Theoretical Chemistry, Faculty of Sciences, Amsterdam Center for Multiscale Modeling, Vrije Universiteit Amsterdam, De Boelelaan 1083 HV Amsterdam, The Netherlands.
Jetze
J
Sikkema
Lucas
L
Visscher
Trond
T
Saue
Miroslav
M
Ilias