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Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory | Nature Communications

All‐electron scalar relativistic basis sets for the elements Rb–Xe - Rolfes - 2020 - Journal of Computational Chemistry - Wiley Online Library

Basis set (chemistry) - Wikipedia

PDF] Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. | Semantic Scholar

Basis sets

Basis sets

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie - Wiley Online Library

Keyword BASIS

The Performance of Dunning, Jensen and Karlsruhe Basis Sets on Computing Relative Energies and Geometries | Theoretical and Computational Chemistry | ChemRxiv | Cambridge Open Engage

Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory | Nature Communications

Automatic Generation of Auxiliary Basis Sets | Journal of Chemical Theory and Computation

TD-DFT spectrum (TPSSh functional and def2-TZVP basis set) for... | Download Scientific Diagram

Basis sets

PDF] Near Hartree–Fock quality GTO basis sets for the second‐row atoms | Semantic Scholar

Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations | Journal of Chemical Theory and Computation

Molecules | Free Full-Text | A Statistically Supported Antioxidant Activity DFT Benchmark—The Effects of Hartree–Fock Exchange and Basis Set Selection on Accuracy and Resources Uptake

Assessment of different basis sets and DFT functionals for the calculation of structural parameters, vibrational modes and ligand binding energies of Zr4O2(carboxylate)12 clusters - ScienceDirect

Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations. - Abstract - Europe PMC

The Devil in the Details: What Everybody Should Know When Running DFT Calculations

DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution | Scientific Reports

Gaussian Exponents for Different Na TZVP Basis Sets b | Download Scientific Diagram

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost | Journal of Chemical Theory and Computation

The Performance of Dunning, Jensen and Karlsruhe Basis Sets on Computing Relative Energies and Geometries | Theoretical and Computational Chemistry | ChemRxiv | Cambridge Open Engage

The importance of diffuse functions in basis sets to produce reliable 3D pictures of dual descriptor - ScienceDirect

On the Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory arXiv:2008.10929v1