A new generation of effective core potentials from correlated calculations: 3d transition metal series
| Autor: | Abdulgani Annaberdiyev, Luke Shulenburger, M. Chandler Bennett, Cody A. Melton, Guangming Wang, Lubos Mitas |
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| Rok vydání: | 2018 |
| Předmět: |
Chemical Physics (physics.chem-ph)
Physics Condensed Matter - Materials Science Valence (chemistry) 010304 chemical physics Hydride Oxide Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences General Physics and Astronomy Electron Molecular systems 01 natural sciences Molecular physics chemistry.chemical_compound Transition metal chemistry Physics - Chemical Physics Bounded function 0103 physical sciences Molecule Physical and Theoretical Chemistry 010306 general physics |
| Zdroj: | The Journal of chemical physics. 149(13) |
| ISSN: | 1089-7690 |
| Popis: | Recently, we have introduced a new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches. The guiding principle has been the isospectrality of all-electron and ECP Hamiltonians for a subset of valence many-body states using correlated, nearly-exact calculations. Here we present such ECPs for the 3d transition series Sc to Zn with Ne-core, i.e, with semi-core 3s and 3p electrons in the valence space. Besides genuine many-body accuracy, the operators are simple, being represented by a few gaussians per symmetry channel with resulting potentials that are bounded everywhere. The transferability is checked on selected molecular systems over a range of geometries. The ECPs show a high overall accuracy with valence spectral discrepancies typically $\approx$ 0.01-0.02 eV or better. They also reproduce binding curves of hydride and oxide molecules typically within 0.02-0.03 eV deviations over the full non-dissociation range of interatomic distances. Comment: 21 pages, 13 figures, 13 tables |
| Databáze: | OpenAIRE |
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