Development of New Exchange-Correlation Functionals. 2
- 1 April 1998
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 102 (18), 3162-3168
- https://doi.org/10.1021/jp980259s
Abstract
No abstract availableKeywords
This publication has 33 references indexed in Scilit:
- Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theoryThe Journal of Chemical Physics, 1997
- Large basis set calculations using Brueckner theoryThe Journal of Chemical Physics, 1994
- Accurate coupled cluster reaction enthalpies and activation energies for X+H2→XH+H (X=F, OH, NH2, and CH3)The Journal of Chemical Physics, 1993
- An Accurate Quantum Monte Carlo Calculation of the Barrier Height for the Reaction H + H 2 → H 2 + HScience, 1992
- Ground-state correlation energies for two- to ten-electron atomic ionsPhysical Review A, 1991
- Theoretical studies of a hydrogen abstraction tool for nanotechnologyNanotechnology, 1991
- A theoretical study of deuterium isotope effects in the reactions molecular hydrogen + methyl and atomic hydrogen + methaneThe Journal of Physical Chemistry, 1984
- Ab initio computation of the enthalpies of some gas-phase hydration reactionsThe Journal of Physical Chemistry, 1983
- Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the EnergyPhysical Review Letters, 1982
- Long-Range Behavior of Hartree-Fock OrbitalsPhysical Review B, 1969