Nonlocal density functional calculations: Comparison of two implementation schemes
- 15 February 1993
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 98 (4) , 2971-2974
- https://doi.org/10.1063/1.464125
Abstract
No abstract availableKeywords
This publication has 24 references indexed in Scilit:
- First-row diatomics: Calculation of the geometry and energetics using self-consistent gradient-functional approximationsPhysical Review B, 1992
- Density-functional thermochemistry. I. The effect of the exchange-only gradient correctionThe Journal of Chemical Physics, 1992
- Predicted bond energies in peroxides and disulfides by density functional methodsThe Journal of Chemical Physics, 1992
- Density functional study of a highly correlated molecule, oxygen fluoride (FOOF)The Journal of Physical Chemistry, 1991
- Exchange-energy density functional: Reparametrization of Becke’s formula and derivation of second-order gradient correctionPhysical Review A, 1991
- Direct calculation of electron density in density-functional theoryPhysical Review Letters, 1991
- Hydrocarbon Bond Dissociation EnergiesAnnual Review of Physical Chemistry, 1982
- The enthalpy of isomerisation of methyl isocyanideCanadian Journal of Chemistry, 1977
- Potential energy surface for the model unimolecular reaction HNC → HCNThe Journal of Chemical Physics, 1975
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965