PDF) Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn
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
Gaussian Exponents for Different Cl 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
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie - Wiley Online Library
![PDF] Near Hartree–Fock quality GTO basis sets for the second‐row atoms | Semantic Scholar](https://d3i71xaburhd42.cloudfront.net/742547351881cad0451e35997065b7ad1b3866f7/22-TableIX-1.png "PDF] Near Hartree–Fock quality GTO basis sets for the second‐row atoms | Semantic Scholar")
PDF] Near Hartree–Fock quality GTO basis sets for the second‐row atoms | Semantic Scholar
Basis sets
![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
Molecules | Free Full-Text | DFT Calculations of 31P NMR Chemical Shifts in Palladium Complexes
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
Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory | Nature Communications
On the Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory arXiv:2008.10929v1
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
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
Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations | Journal of Chemical Theory and Computation
How to select the best basis sets to use in quantum chemical computations? | ResearchGate
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
Accurate DFT-D3 Calculations in a Small Basis Set. | Semantic Scholar
Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory | Nature Communications
Keyword BASIS
Basis sets
Push it to the limit: characterizing the convergence of common sequences of basis sets for intermolecular interactions as descri
