Research Data supporting "Diagrammatic Coupled Cluster Monte Carlo"
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Description
Research data supporting "Diagrammatic Coupled Cluster Monte Carlo" paper. This includes all input and output files for diagrammatic and unlinked Coupled Cluster Monte Carlo simulations on systems of noninteracting Neon and Beryllium replicas, and the separation of the Helium pentamer, all in a cc-pVDZ basis. This dataset also contains all code used to generate the diagCCMC results and to analyse and plot all data. Unlinked CCMC calculations were performed using the open-source HANDE QMC package (http://www.hande.org.uk/). All energies are in atomic units (Hartrees).
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Software / Usage instructions
Data generated using either the diagccmc code (appropriate version provided within the record itself) or the HANDE QMC code (homepage: http://www.hande.org.uk/, publicly available github https://github.com/hande-qmc/hande)
Keywords
Coupled Cluster, Quantum Monte Carlo, Electronic Structure
Publisher
Sponsorship
Royal Society (uf110161)
Royal Society (UF160398)
Royal Society (UF160398)