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
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
Sizes and types of the ECPs for the def2-SVP, def2-TZVP, def2-TZVPP and... | Download Table
Automatic Generation of Auxiliary Basis Sets | 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
Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations | Journal of Chemical Theory and Computation
The importance of diffuse functions in basis sets to produce reliable 3D pictures of dual descriptor - ScienceDirect
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
TD-DFT spectrum (TPSSh functional and def2-TZVP basis set) for... | Download Scientific Diagram
Gaussian Exponents for Different Na TZVP Basis Sets b | Download Scientific Diagram
On the Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory arXiv:2008.10929v1
Automatic Generation of Auxiliary Basis Sets | Journal of Chemical Theory and Computation
![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 | A Statistically Supported Antioxidant Activity DFT Benchmark—The Effects of Hartree–Fock Exchange and Basis Set Selection on Accuracy and Resources Uptake
How to select the best basis sets to use in quantum chemical computations? | ResearchGate
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 sets
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
Basis sets
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie - Wiley Online Library
Accurate DFT-D3 Calculations in a Small Basis Set. | Semantic Scholar
![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")