Abstract
Generally contracted Gaussian basis functions are defined as those for which each contracted function may have a nonzero contribution from each primitive Gaussian. Alternatives for choice of such bases are tested and guidelines proposed. The basis is compared with standard methods in current use and is shown to be superior in terms of energy lowering obtained per additional basis function beyond a minimal number. A new program for computation of the required multicentered integrals is described.
Keywords
STO-nG basis setsGaussianComputationBasis (linear algebra)Basis functionAtomic orbitalValence (chemistry)Gaussian integralMathematicsPhysicsStatistical physicsMathematical analysisQuantum mechanicsLinear combination of atomic orbitalsGeometryAlgorithm
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Publication Info
- Year
- 1973
- Type
- article
- Volume
- 58
- Issue
- 10
- Pages
- 4452-4458
- Citations
- 508
- Access
- Closed
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Cite This
Richard C. Raffenetti
(1973).
General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation.
The Journal of Chemical Physics
, 58
(10)
, 4452-4458.
https://doi.org/10.1063/1.1679007
Identifiers
- DOI
- 10.1063/1.1679007