Abstract
Geometries of 61 small, neutral, singlet-ground-state molecules have been calculated using the local spin-density approximation (LSDA) density-functional theory. The computational method employed [A. D. Becke, Int. J. Quantum Chem. S 23, 599 (1989)] is free of conventional LCAO basis-set error. Errors due to basis-set truncation in previously published LSDA geometries are thus distinguished from errors purely due to the LSDA. It is found that the LSDA consistently overestimates bond lengths between hydrogens and main-group elements by 0.01–0.04 bohr, and usually underestimates bond lengths between nonhydrogens by less than 0.05 bohr. The tabulated geometries should be useful in calibrating basis sets and in developing beyond-LSDA exchange-correlation functionals.
Keywords
Basis setBasis (linear algebra)Bohr modelPolyatomic ionBond lengthTruncation (statistics)Density functional theorySinglet stateComputational chemistryMoleculeSet (abstract data type)ChemistryQuantum mechanicsPhysicsStatistical physicsMathematicsGeometryComputer scienceStatistics
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Publication Info
- Year
- 1993
- Type
- article
- Volume
- 99
- Issue
- 5
- Pages
- 3898-3905
- Citations
- 185
- Access
- Closed
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Cite This
Ross M. Dickson,
Axel D. Becke
(1993).
Basis-set-free local density-functional calculations of geometries of polyatomic molecules.
The Journal of Chemical Physics
, 99
(5)
, 3898-3905.
https://doi.org/10.1063/1.466134
Identifiers
- DOI
- 10.1063/1.466134