Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie - Wiley Online Library
Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory | Nature Communications
TD-DFT spectrum (TPSSh functional and def2-TZVP basis set) for... | 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
The importance of diffuse functions in basis sets to produce reliable 3D pictures of dual descriptor - 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
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
Keyword BASIS
Push it to the limit: characterizing the convergence of common sequences of basis sets for intermolecular interactions as descri
Basis set (chemistry) - Wikipedia
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
Basis sets
The Devil in the Details: What Everybody Should Know When Running DFT Calculations
Automatic Generation of Auxiliary Basis Sets | 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
The Performance of Dunning, Jensen and Karlsruhe Basis Sets on Computing Relative Energies and Geometries | Theoretical and Computational Chemistry | ChemRxiv | Cambridge Open Engage
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
Basis sets
