The abinitio model potential method. Cowan–Griffin relativistic core potentials and valence basis sets from Li (Z = 3) to La (Z = 57)
- 1 February 1992
- journal article
- Published by Canadian Science Publishing in Canadian Journal of Chemistry
- Vol. 70 (2) , 409-415
- https://doi.org/10.1139/v92-059
Abstract
A comprehensive tabulation of Cowan–Griffin relativistic abinitio core model potentials and valence basis sets corresponding to the Cowan–Griffin abinitio model potential method is presented. It includes those for the elements from Li (Z = 3) to La (Z = 57), the alkaline M+ and alkaline earth M2+ cations, and for the halogen X− anions. Molecular results are presented in order to test the potentials and basis sets and to estimate the extent of the mass–velocity and Darwin relativistic effects considered within the method, which lie within the expected margins. Keywords: relativistic, model potential, effective core potential, basis sets, abinitio.Keywords
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