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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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.
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Metadata
- Authors
- Weigend, F., & Ahlrichs, R.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2005
- Volume
- 7
- Issue
- 18
- Pages
- 3297
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W1988091937
- Cited by
- 30,598
- References
- 20
- FWCI
- 42.62
- Type
- journal article
- Language
- en
- Open access
- closed
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