Additional Research Data supporting "Diagrammatic Coupled Cluster Monte Carlo"
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Repository DOI
Change log
Authors
Scott, Charles https://orcid.org/0000-0001-9277-8327
Di Remigio, Roberto
Crawford, T Daniel
Thom, AJW
Description
Research data supporting "Diagrammatic Coupled Cluster Monte Carlo" paper. This includes all output files for diagrammatic Coupled Cluster Monte Carlo simulations performed upon the nitrogen molecule with a internuclear separation of 3.6Bohr in STO-3G and 6-31G basis sets. The remaining results within the paper and the code used to generate these results can be found at https://doi.org/10.17863/CAM.34952, and we refer to this deposit for additional clarification on the topic covered. All energies are in atomic units (Hartrees).
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Software / Usage instructions
The python code used to generate these results can be found at https://doi.org/10.17863/CAM.34952
Keywords
Coupled Cluster, Quantum Monte Carlo, Electronic Structure
Publisher
Sponsorship
Royal Society (uf110161)
Royal Society (UF160398)
Royal Society (UF160398)