Abstract
Abstract Compact contracted Gaussian basis sets introduced in the preceding article are tested for ab initio molecular calculations on molecules containing third‐row atoms (Na through Cl). It is found that the effect of splitting valence orbitals is essential for these molecules and addition of polarization functions to split basis sets can yield computed geometries, spectroscopic constants, and atomization energies in close agreement with the result of near Hartree–Fock calculations.
Keywords
Ab initioChemistryValence (chemistry)Atomic orbitalGaussianMolecular orbitalMoleculeAtomic physicsComputational chemistryAb initio quantum chemistry methodsBasis setMolecular physicsGaussian orbitalPhysicsQuantum mechanicsDensity functional theoryElectronOrganic chemistry
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Publication Info
- Year
- 1981
- Type
- article
- Volume
- 2
- Issue
- 1
- Pages
- 108-125
- Citations
- 73
- 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. VI. <i>Ab initio</i> calculation on molecules containing Na through Cl.
Journal of Computational Chemistry
, 2
(1)
, 108-125.
https://doi.org/10.1002/jcc.540020118
Identifiers
- DOI
- 10.1002/jcc.540020118