Quantifying Intramolecular Basis Set Superposition Errors
Author:
Affiliation:
1. Hylleraas Centre, Department of Chemistry, UiT the Arctic University of Norway, Tromsø N-9037, Norway
2. Department of Chemistry, Aarhus University, Aarhus DK-8000, Denmark
Funder
Norges Forskningsr?d
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00693
Reference66 articles.
1. Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations
2. Material-Specific Optimization of Gaussian Basis Sets against Plane Wave Data
3. Band structures and Z2 invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals
4. A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case
5. Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
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