Abstract
Abstract Minimal compact contracted Gaussian basis sets are constructed for the atoms from Na to Ca. They give satisfactory valence shell orbital energies, although they are minimal‐type basis sets. Split‐type basis sets are also derived from the minimal Gaussian basis sets in order to enhance the flexibility of the basis sets for molecular calculations.
Keywords
STO-nG basis setsGaussianBasis (linear algebra)Valence (chemistry)Type (biology)Molecular orbitalBasis setPhysicsMathematicsComputational chemistryChemistryQuantum mechanicsMolecular orbital theoryMoleculeGeometry
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Publication Info
- Year
- 1981
- Type
- article
- Volume
- 2
- Issue
- 1
- Pages
- 100-107
- Citations
- 120
- Access
- Closed
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Cite This
Yoshiko Sakai,
Hiroshi Tatewaki,
Sigeru Huzinaga
(1981).
A systematic preparation of new contracted Gaussian‐type orbital sets. V. From Na through Ca.
Journal of Computational Chemistry
, 2
(1)
, 100-107.
https://doi.org/10.1002/jcc.540020117
Identifiers
- DOI
- 10.1002/jcc.540020117