On the performance of density functional methods for describing atomic populations, dipole moments and infrared intensities
- 1 March 1996
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 250 (3-4), 393-401
- https://doi.org/10.1016/0009-2614(96)00057-7
Abstract
No abstract availableKeywords
This publication has 28 references indexed in Scilit:
- Calculation of molecular geometries, relative conformational energies, dipole moments, and molecular electrostatic potential fitted charges of small organic molecules of biochemical interest by density functional theoryJournal of Computational Chemistry, 1995
- A Comparative Study of Electron Densities in Carbon Monoxide Calculated from Conventional ab Initio and Density Functional MethodsThe Journal of Physical Chemistry, 1994
- The protonation of N2O reexamined: A case study on the reliability of various electron correlation methods for minima and transition statesThe Journal of Chemical Physics, 1993
- Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysisJournal of Computational Chemistry, 1990
- Intermolecular interactions from a natural bond orbital, donor-acceptor viewpointChemical Reviews, 1988
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B, 1988
- Density-functional approximation for the correlation energy of the inhomogeneous electron gasPhysical Review B, 1986
- A full coupled-cluster singles and doubles model: The inclusion of disconnected triplesThe Journal of Chemical Physics, 1982
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Note on an Approximation Treatment for Many-Electron SystemsPhysical Review B, 1934