Abstract
A Gaussian basis set consisting of 14s-type, 9p-type, and 5d-type functions has been optimized for the third-row atoms up to Zn. Energy values are reported for different contractions of this basis set.
Keywords
Basis (linear algebra)GaussianBasis setSet (abstract data type)Type (biology)Wave functionSTO-nG basis setsMathematicsEnergy (signal processing)CombinatoricsPhysicsAtomic physicsMoleculeQuantum mechanicsComputer scienceGeometryBiology
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Publication Info
- Year
- 1970
- Type
- article
- Volume
- 52
- Issue
- 3
- Pages
- 1033-1036
- Citations
- 3394
- Access
- Closed
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Cite This
Arthur J. H. Wachters
(1970).
Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms.
The Journal of Chemical Physics
, 52
(3)
, 1033-1036.
https://doi.org/10.1063/1.1673095
Identifiers
- DOI
- 10.1063/1.1673095