Detail

Dataset for "Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set"

Benali, Anouar; Shin, Hyeondeok; Heinonen, Olle
simulation molecular structures DFT QMCPack QMC van_der_Waals Benchmark L7

Organizations

MDF Open

Year

2020

Source Name

l7_qmc

License

CC-BY 4.0

Contacts

Anouar Benali

DOI

10.18126/ooou-s47a View on Datacite

Get the Data

Dataset for the L7 benchmark using DFT (B3LYP) and QMC(DMC). All files are input and output files are in the pyscf code format and QMCPACK format.