Data for "Shape and Energy Consistent Pseudopotentials for Correlated Electron systems"
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Trail, J. R., & Needs, R. J. Data for "Shape and Energy Consistent Pseudopotentials for Correlated Electron systems" [Dataset]. https://doi.org/10.17863/CAM.12400
Code and data for the generation and testing of pseudopotentials accurate for use in abinitio correlated electron calculations. Generated pseudopotentials are included, together with the results of accuracy tests for a set of small molecules using both coupled-cluster and density functional theory.
Other software used: Molpro: https://www.molpro.net/ Castep: http://www.castep.org/
pseudopotential, coupled cluster, transition metal
Publication Reference: https://doi.org/10.1063/1.4984046
This record's DOI: https://doi.org/10.17863/CAM.12400
Attribution 4.0 International
Licence URL: http://creativecommons.org/licenses/by/4.0/