Research data supporting "A hybrid stochastic configuration interaction–coupled cluster approach for multireference systems"
Repository URI
Repository DOI
Change log
Authors
Description
Zip file containing integral files (FCIDUMP files), outputs (.out files) and analysis files (.dat files) used to generate figures and tables in "A hybrid stochastic configuration interaction–coupled cluster approach for multireference systems". The integral files are in the FCIDUMP format, obtained using the PySCF software. Output files are obtained from a development version of HANDE QMC or in-house python scripts. Analysis of QMC output was carried out using the pyhande module included in the HANDE distribution. See the README files for information about the contents of each folder.
Version
Software / Usage instructions
QMC results were generated using a development version of HANDE-QMC (http://www.hande.org.uk/).
Publisher
Rights and licensing
Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)
Sponsorship
Royal Society (UF160398)

