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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

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

Basis sets

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

Calculating Spectroscopic Properties With DFT Using - ppt video online download

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

Basis sets

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

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

Push it to the limit: characterizing the convergence of common sequences of basis sets for intermolecular interactions as descri

Keyword BASIS

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

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

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

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

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

Push it to the limit: characterizing the convergence of common sequences of basis sets for intermolecular interactions as descri

Basis set error, relative to def2-QZVP, for the def2-TZVP, decontracted... | Download Scientific Diagram

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

Push it to the limit: characterizing the convergence of common sequences of basis sets for intermolecular interactions as descri

Basis sets

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

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

How to select the best basis sets to use in quantum chemical computations? | ResearchGate

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

Sizes and types of the ECPs for the def2-SVP, def2-TZVP, def2-TZVPP and... | Download Table

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