ArticleJournal of chemical theory and computation2021
GW100: A Slater-Type Orbital Perspective.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- AsRSC advances · 2026Article
- Benchmarking the Plasmon-Pole and Multipole Approximations in the Yambo Code Using the GW100 Data Set.Journal of chemical theory and computation · 2026Article
- qsGW quasiparticle and GW-BSE excitation energies of 133,885 molecules.Scientific data · 2026Article
- GW Approximation Coupled with Classical Fluctuating Charges and Dipoles.Journal of chemical theory and computation · 2026Article
- Numerical Integration of Slater Basis Functions Over Prolate Spheroidal Grids.Journal of computational chemistry · 2026Article
- PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals.Scientific data · 2025Article
- Beyond Quasi-Particle Self-ConsistentJournal of chemical theory and computation · 2025Article
- Two-ComponentJournal of chemical theory and computation · 2023Article
- Toward Pair Atomic Density Fitting for Correlation Energies with Benchmark Accuracy.Journal of chemical theory and computation · 2023Article
- Covalent functionalization of graphene sheets for plasmid DNA delivery: experimental and theoretical study.RSC advances · 2023Article
- Quasiparticle Self-ConsistentJournal of chemical theory and computation · 2022Article
- Assessment of the Second-Order Statically Screened Exchange Correction to the Random Phase Approximation for Correlation Energies.Journal of chemical theory and computation · 2022Article
- Automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cells.Physical chemistry chemical physics : PCCP · 2021Article
- The GW Miracle in Many-Body Perturbation Theory for the Ionization Potential of Molecules.Frontiers in chemistry · 2021Article
- Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules.Frontiers in chemistry · 2021Article
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Authors and funding
2 authors.
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Abstract
We calculate complete basis set (CBS) limit-extrapolated ionization potentials (IPs) and electron affinities (EA) with Slater-type basis sets for the molecules in the GW100 database. To this end, we present two new Slater-type orbital (STO) basis sets of triple-(TZ) and quadruple-ζ (QZ) quality, whose polarization is adequate for correlated-electron methods and which contain extra diffuse functions to be able to correctly calculate EAs of molecules with a positive lowest unoccupied molecular orbital (LUMO). We demonstrate that going from TZ to QZ quality consistently reduces the basis set error of our computed IPs and EAs, and we conclude that a good estimate of these quantities at the CBS limit can be obtained by extrapolation. With mean absolute deviations (MAD) from 70 to 85 meV, our CBS limit-extrapolated IP are in good agreement with results from FHI-AIMS, TURBOMOLE, VASP, and WEST, while they differ by more than 130 meV on average from nanoGW. With a MAD of 160 meV, our EA are also in good agreement with the WEST code. Especially for systems with positive LUMOs, the agreement is excellent. With respect to other codes, the STO-type basis sets generally underestimate EAs of small molecules with strongly bound LUMOs. With 62 meV for IPs and 93 meV for EAs, we find much better agreement with CBS limit-extrapolated results from FHI-AIMS for a set of 250 medium to large organic molecules.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.