Authors: Jonathan Y Mane Mariusz Klobukowski
Publish Date: 2004/02/24
Volume: 112, Issue: 1, Pages: 33-39
Abstract
The welltempered model core potential wtMCP parameters and valence basis sets based on the welltempered basis set expansion were developed for the maingroup elements Li–Rn For the s–block elements the valence space comprises the ns valence shell and the outermost core n−1p shell For the pblock elements the ns and np shells together with the n−1d shell make up the valence space Nonrelativistic wtMCPs were developed for all atoms Scalarrelativistic wtMCPs were prepared for all atoms heavier than Ar by using the relativistic elimination of small components to obtain the reference and core orbitals The new potentials were tested at the restricted Hartree–Fock secondorder Mø øller–Plesset perturbation theory and density functional theory with Becke’s threeparameter hybrid functional combined with Perdew’s 1991 gradientcorrected correlation functional levels for several diatomic molecules and the results were compared with those obtained from allelectron calculations and experimental values Excellent agreement between the results was obtainedAll calculations were done on the IBM RS/6000 workstations Computing and Networking Systems and the cluster of Linux workstations Department of Chemistry at the University of Alberta The present work was funded in part by a research grant from NSERC and by the University of Alberta
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