A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc − Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature.
Pseudopotentials generated using an approximate or model description of electron–electron correlation have been available for some time, most notably those based on Kohn–Sham Density Functional theory, and on the combination of Hartree-Fock pseudopotentials and semi-empirical core polarisation potentials. The CEPPs described in this paper differ in that they explicitly reproduce ab initio core-valence correlation.
Seehttp://www.tcm.phy.cam.ac.uk/~mdt26/casino2_pseudopotentials.html for the full set of TNDF pseudopotentials, including those generated with medium sized cores.
See http://www.burkatzki.com/pseudos/index.2.html for the full set of BFD pseudopotentials and basis sets.