PDF) Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn
Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources - Sure - 2016 - ChemistryOpen - Wiley Online Library
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 importance of diffuse functions in basis sets to produce reliable 3D pictures of dual descriptor - ScienceDirect
Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory | Nature Communications
Sizes and types of the ECPs for the def2-SVP, def2-TZVP, def2-TZVPP and... | Download Table
Molecules | Free Full-Text | DFT Calculations of 31P NMR Chemical Shifts in Palladium Complexes
Push it to the limit: characterizing the convergence of common sequences of basis sets for intermolecular interactions as descri
The Performance of Dunning, Jensen and Karlsruhe Basis Sets on Computing Relative Energies and Geometries | Theoretical and Computational Chemistry | ChemRxiv | Cambridge Open Engage
BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations - Laun - 2022 - Journal of Computational Chemistry - Wiley Online Library
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
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
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
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
How to select the best basis sets to use in quantum chemical computations? | ResearchGate
![PDF] Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. | Semantic Scholar](https://d3i71xaburhd42.cloudfront.net/9aa1f50e9ee7f0b2d0302d378cb5e5ee30afc2f8/7-TableIII-1.png "PDF] Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. | Semantic Scholar")
PDF] Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. | Semantic Scholar
TD-DFT spectrum (TPSSh functional and def2-TZVP basis set) for... | Download Scientific Diagram
The Devil in the Details: What Everybody Should Know When Running DFT Calculations
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
Gaussian Exponents for Different Cl TZVP Basis Sets b | Download Scientific Diagram
Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations. - Abstract - Europe PMC
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie - Wiley Online Library
Basis sets
