Research data supporting "A Stochastic Approach to Unitary Coupled Cluster"

Zip file containing integral files (FCIDUMP fils), outputs (.out files) and analysis files (.dat files) used within the publication of A Stochastic Approach to Unitary Coupled Cluster. The integral files are in the FCIDUMP format, obtained using the PySCF software. Output files are obtained from a developement version of HANDE QMC. Each output file corresponds to a single point CCMC, UCCMC or FCI calculation. Analysis was carried out using the pyhande module included in the HANDE distribution, to find average values of the shift and projected energy estimators, as well as their errorbars. See the README.txt file for information about the contents of each folder.