Keyword BASIS
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
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
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** - Bursch - 2022 - Angewandte Chemie - Wiley Online Library
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
The importance of diffuse functions in basis sets to produce reliable 3D pictures of dual descriptor - ScienceDirect
TD-DFT spectrum (TPSSh functional and def2-TZVP basis set) for... | Download Scientific Diagram
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
On the Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory arXiv:2008.10929v1
Basis sets
Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations | Journal of Chemical Theory and Computation
PDF) Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn
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
Basis sets
Automatic Generation of Auxiliary Basis Sets | Journal of Chemical Theory and Computation
Basis set (chemistry) - Wikipedia
Calculating Spectroscopic Properties With DFT Using - ppt video online download
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 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
