Comparison of Smooth Hartree-Fock Pseudopotentials
arXiv:1405.0395 · doi:10.1021/ct500208r
Abstract
The accuracy of two widely used scalar-relativistic Hartree-Fock pseudopotentials, the Trail-Needs-Dirac-Fock (TNDF) and the Burkatzki-Filippi-Dolg (BFD) pseudopotentials, is assessed. The performance of the pseudopotentials is tested for a chemically representative set of 34 first-row molecules. All comparisons are made at the Hartree-Fock level of theory, and both sets of pseudopotentials give good results. The all-electron equilibrium geometries, molecular dissociation energies, and zero-point vibrational energies are reproduced a little more accurately by the TNDF pseudopotentials than the BFD ones.
arXiv comment9 pages, 3 figures, 1 table
References in corpus (12)
- Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]
- On the accuracy of DFT exchange-correlation functionals for H bonds in small water clusters II: The water hexamer and van der Waals interactions
- Applications of quantum Monte Carlo methods in condensed systems
- Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
- Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior
- Approaching Chemical Accuracy with Quantum Monte Carlo
- Fundamental high pressure calibration from all-electron quantum Monte Carlo calculations
- Diamond -> beta-tin phase transition in Si within diffusion quantum Monte Carlo
- Pseudopotentials for correlated electron systems
- The Resonating-Valence-Bond Ground State of Li Nanoclusters
- The ground state of a spin-crossover molecule calculated by diffusion Monte Carlo
- Spectroscopic data for the LiH molecule from pseudopotential quantum Monte Carlo calculations