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

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
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

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

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

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
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

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

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

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

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
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

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

The Performance of Dunning, Jensen and Karlsruhe Basis Sets on Computing Relative Energies and Geometries | Theoretical and Computational Chemistry | ChemRxiv | Cambridge Open Engage
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 purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory | Nature Communications

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

Molecules | Free Full-Text | DFT Calculations of 31P NMR Chemical Shifts in Palladium Complexes
Molecules | Free Full-Text | DFT Calculations of 31P NMR Chemical Shifts in Palladium Complexes

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

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

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

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

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

Accurate DFT-D3 Calculations in a Small Basis Set. | Semantic Scholar
Accurate DFT-D3 Calculations in a Small Basis Set. | Semantic Scholar

Basis sets
Basis sets

Keyword BASIS
Keyword BASIS

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

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

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