Datasets

The WEST data collections provide open web-based access to electronic structure properties computed with WEST.

GW100

Benchmark of G₀W₀ on 100 molecules. The results obtained with WEST are compared with those of other all electron and pseudopotential codes.

References:

• GW100: Benchmarking G₀W₀ for Molecular Systems, M.J. van Setten et al., J. Chem. Theory Comput. 11, 5665 (2015).
• GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code, M. Govoni, and G. Galli, J. Chem. Theory Comput. 18, 1895 (2018).

GW-SOC81

Benchmark of G₀W₀ with spin-orbit coupling (SOC) on 81 molecules.

Reference:

• Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids, P. Scherpelz, M. Govoni, I. Hamada, and G. Galli, J. Chem. Theory Comput. 12, 3523 (2016).