Data for "Shape and Energy Consistent Pseudopotentials for Correlated Electron systems"
Repository URI
Repository DOI
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Type
Dataset
Change log
Authors
Trail, JR
Needs, RN
Description
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.
Version
Software / Usage instructions
Other software used:
Molpro: https://www.molpro.net/
Castep: http://www.castep.org/
Keywords
pseudopotential, coupled cluster, transition metal
Publisher
Sponsorship
Engineering and Physical Sciences Research Council (EP/J017639/1)