## WEST Data Collections / GW100

This is a benchmark of G0W0 on 100 molecules, introduced in Ref. [01]. For each molecule, the Vertical Ionization Potential (VIP) and the Vertical Electron Affinity (VEA) are computed with the WEST code. Results are compared with corresponding values obtained using other implementations of the G0W0 method and other codes (see list below). Experimental results of VIPs and VEAs are also reported.

List of codes included in this benchmark:

Description Legend
• AE: All Electron
• LO: Localized Orbitals
• PSP: Pseudopotentials
• PW: Planewaves
• RS: Real Space

## Vertical Ionization Potentials (VIPs)

The Mean Absolute Error (MAE) with respect to experiment of code $a$ is computed as $MAE_{a}=\frac{1}{N}\sum_{i=1}^N \left| VIP^a_i-VIP^{exp}_i\right|$. Computed values with FHI-aims and TURBOMOLE are taken from Ref. [01-02]. Computed values for WEST are taken from Ref. [03]. References to experimental values can be found in Ref. [03]. The Vertical Ionization Potential (VIP) is computed from the quasiparticle energy of the Highest Occupied Molecular Orbital (HOMO).

## Vertical Electron Affinities (VEAs)

The Mean Absolute Error (MAE) with respect to experiment of code $a$ is computed as $MAE_{a}=\frac{1}{N}\sum_{i=1}^N \left|VEA^a_i-VEA^{exp}_i\right|$. Computed values with FHI-aims, TURBOMOLE, and VASP are taken from Ref. [01-02]. Computed values for WEST are taken from Ref. [03]. References to experimental values can be found in Ref. [03]. The Vertical Electron Affinity (VEA) is computed from the quasiparticle energy of the Lowest Unoccupied Molecular Orbital (LUMO).

## All Molecules in List View

### References and notes

• [01] M.J. van Setten, F. Caruso, S. Sharifzadeh, X. Ren, M. Scheffler, F. Liu, J. Lischner, L. Lin, J.R. Deslippe, S.G. Louie, C. Yang, F. Weigend, J.B. Neaton, F. Evers, and P. Rinke, GW100: Benchmarking G0W0 for Molecular Systems, J. Chem. Theory Comput. 11, 5665 (2015).
• [03] E. Maggio, P. Liu, M. J. van Setten, and G. Kresse, GW100: A Plane Wave Perspective for Small Molecules, J. Chem. Theory Comput. 13, 635 (2017).
• [04] M. Govoni, and G. Galli, GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code, J. Chem. Theory Comput. 18, 1895 (2018).