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Effective Core Potentials for DFT Calculations
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Accuracy and limitations of the pseudopotential method
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Small-core multiconfiguration-Dirac–Hartree–Fock-adjusted pseudopotentials for post- d main group elements: Application to PbH and PbO
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Real-World Predictions from Ab Initio Molecular Dynamics Simulations
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Exact two-component Hamiltonians revisited
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Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium
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May 2021 |
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Values of the nodes and weights of ninth to seventeenth order gauss-markov quadrature formulae invariant under the octahedron group with inversion
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Relativistic Pseudopotentials: Their Development and Scope of Applications
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July 2011 |
Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
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Quadratures on a sphere
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
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Self‐Consistent Orbitals for Radicals
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A New Approximation Method in the Problem of Many Electrons
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Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
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Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
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Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
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Pseudopotentials for main group elements (IIIa through VIIa)
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New Method for Calculating Wave Functions in Crystals and Molecules
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Improved a b i n i t i o effective core potentials for molecular calculations
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Energy‐adjusted a b i n i t i o pseudopotentials for the rare earth elements
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Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations
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Efficacy of Density Functionals and Relativistic Effective Core Potentials for Lanthanide-Containing Species: The Ln54 Molecule Set
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Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids
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May 2020 |
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Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory
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Chemically Motivated Pseudopotential for Sodium
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Generalized Gradient Approximation Made Simple
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Electronic-structure methods for heavy-atom molecules
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A hybrid Gaussian and plane wave density functional scheme
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Periodic boundary conditions in ab initio calculations
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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
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Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals
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Revised Basis Sets for the LANL Effective Core Potentials
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Efficient Method for Calculating Effective Core Potential Integrals
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