Abstract
Gaussian basis sets of quadruple zeta valence quality for Rb-Rn are presented, as well as bases of split valence and triple zeta valence quality for H-Rn. The latter were obtained by (partly) modifying bases developed previously. A large set of more than 300 molecules representing (nearly) all elements-except lanthanides-in their common oxidation states was used to assess the quality of the bases all across the periodic table. Quantities investigated were atomization energies, dipole moments and structure parameters for Hartree-Fock, density functional theory and correlated methods, for which we had chosen Møller-Plesset perturbation theory as an example. Finally recommendations are given which type of basis set is used best for a certain level of theory and a desired quality of results.
Keywords
Valence (chemistry)Basis setChemistryGaussianDensity functional theoryDipoleAtomic physicsComputational chemistryMolecular physicsPhysics
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Publication Info
- Year
- 2005
- Type
- article
- Volume
- 7
- Issue
- 18
- Pages
- 3297-3297
- Citations
- 27650
- Access
- Closed
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Cite This
Florian Weigend,
Reinhart Ahlrichs
(2005).
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.
Physical Chemistry Chemical Physics
, 7
(18)
, 3297-3297.
https://doi.org/10.1039/b508541a
Identifiers
- DOI
- 10.1039/b508541a