Abstract
In view of rapid progress of computer capability, it is very desirable to have a reliable assessment of the usefulness of Gaussian-type orbitals as basis functions for large-scale molecular calculations. In the present paper several attempts are made to answer this question mainly at the level of atomic Hartree—Fock calculations. The necessary number of terms of Gaussian-type basis functions in the analytical Hartree—Fock expansion calculation is apparently more than twice as much as the number of terms needed in the expansion with Slater-type basis functions. However, this fact does not necessarily suggest a definite choice of Slater-type orbitals. Discussions pertinent to this point are presented in the latter part of the present paper.
Keywords
STO-nG basis setsGaussianBasis (linear algebra)Type (biology)Polyatomic ionHartree–Fock methodAtomic orbitalPoint (geometry)Statistical physicsBasis functionMolecular orbitalSlater determinantQuantum mechanicsLinear combination of atomic orbitalsPhysicsComputational chemistryMathematicsChemistryMoleculeGeometry
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Publication Info
- Year
- 1965
- Type
- article
- Volume
- 42
- Issue
- 4
- Pages
- 1293-1302
- Citations
- 4950
- Access
- Closed
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Cite This
Sigeru Huzinaga
(1965).
Gaussian-Type Functions for Polyatomic Systems. I.
The Journal of Chemical Physics
, 42
(4)
, 1293-1302.
https://doi.org/10.1063/1.1696113
Identifiers
- DOI
- 10.1063/1.1696113