Abstract
Contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and (12,9) sets for the neutral second row atoms, Z=11–18, and for the negative ions P−, S−, and Cl−. Calculations on Na...2p63p, 2P and Mg...2p63s3p, 3P are used to derive contracted Gaussian functions to describe the 3p orbital in these atoms, necessary in molecular applications. The derived basis sets range from minimal, through double-zeta, to the largest set which has a triple-zeta basis for the 3p orbital, double-zeta for the remaining. Where necessary to avoid unacceptable energy losses in atomic wave functions expanded in the contracted Gaussians, a given uncontracted Gaussian function is used in two contracted functions. These tabulations provide a hierarchy of basis sets to be used in designing a convergent sequence of molecular computations, and to establish the reliability of the molecular properties under study.
Keywords
GaussianBasis (linear algebra)STO-nG basis setsBasis setRange (aeronautics)Wave functionMolecular orbitalAtomic physicsPhysicsMathematicsComputational chemistryQuantum mechanicsChemistryMoleculeMaterials scienceGeometryLinear combination of atomic orbitals
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Publication Info
- Year
- 1980
- Type
- article
- Volume
- 72
- Issue
- 10
- Pages
- 5639-5648
- Citations
- 9410
- Access
- Closed
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Cite This
A. D. McLean,
G. S. Chandler
(1980).
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18.
The Journal of Chemical Physics
, 72
(10)
, 5639-5648.
https://doi.org/10.1063/1.438980
Identifiers
- DOI
- 10.1063/1.438980