Development of new pseudopotential methods: Improved model core potentials for the first-row transition metals

We have recently developed new nonrelativistic and scalar‐relativistic pseudopotentials for the first‐row transition metal and several main‐group elements. These improved Model Core Potentials were tested on a variety of transition metal complexes to determine their accuracy in reproducing electroni...

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Bibliographic Details
Published in:Journal of computational chemistry 2003-07, Vol.24 (9), p.1009-1015
Main Authors: Lovallo, Christopher C., Klobukowski, Mariusz
Format: Article
Language:English
Subjects:
model core potentials
pseudopotentials
relativistic effects
transition metals
vibrational frequencies
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Summary:We have recently developed new nonrelativistic and scalar‐relativistic pseudopotentials for the first‐row transition metal and several main‐group elements. These improved Model Core Potentials were tested on a variety of transition metal complexes to determine their accuracy in reproducing electronic structures, bond lengths, and harmonic vibrational frequencies with respect to both all‐electron reference data as well as experimental data. The new potentials are also compared with the previous model core potentials available for the first‐row transition metals. The new potentials do a superior job at reproducing atomic data, reproduce molecular data as well as the previous version, and in conjunction with new main‐group pseudopotentials that have L‐shell structure of the valence basis set, they are slightly faster. © 2003 Wiley Periodicals, Inc. J Comput Chem 9: 1009–1015, 2003
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.10251