Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations.
We extend our recently published set of energy-consistent scalar-relativistic Hartree-Fock pseudopotentials by the 3d-transition metal elements, scandium through zinc. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The pseudopotentials and the accompanying basis sets (VnZ with n=T,Q) are given in standard Gaussian representation and their parameter sets are presented. Coupled cluster, configuration interaction, and QMC studies are carried out for the scandium and titanium atoms and their oxides, demonstrating the good performance of the pseudopotentials. Even though the choice of pseudopotential form is motivated by QMC, these pseudopotentials can also be employed in other quantum chemical approaches.
Burkatzki
M
M
Institute for Theoretical Chemistry, University of Cologne, Greinstr. 4, 50939 Cologne, Germany. m.burkatzki@gmx.de
Filippi
Claudia
C
Dolg
M
M