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Research Data and Further Information supporting "The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up"

Repository URI

https://www.repository.cam.ac.uk/handle/1810/291403

Repository DOI

https://doi.org/10.17863/CAM.31933
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Files

README.txt (547 B)
results.tgz (46.85 MB)
semistoch_extra.tgz (10.46 MB)
no_fciqmc_extra.tgz (726.36 MB)
diamond_extra.tgz (1.32 GB)

Type

Dataset

Change log

Authors

Neufeld, VA 
Spencer, James S 
Blunt, Nick S 
Choi, Seonghoon 
Etrych, Jiri 
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Description

This contains the input and output files used to generate the data in the figures and tables in the associated publication. Most files are in text-format, with some ion

Version

Software / Usage instructions

HANDE-QMC ( http://www.hande.org.uk/ and https://github.com/hande-qmc/hande ) PSI4 ( http://www.psicode.org/ and https://github.com/psi4/psi4 )

Keywords

Electronic Structure, Quantum Monte Carlo, Open Source Software, Coupled Cluster, Full Configuration Interaction, Uniform Electron Gas

Publisher

Rights

Attribution 4.0 International (CC BY 4.0) Repository logo
Sponsorship
EPSRC (1502865)
Relationships
Supplements:
https://www.repository.cam.ac.uk/handle/1810/289204
https://doi.org/10.1021/acs.jctc.8b01217

Collections

Research Data - Chemistry