Abstract
Various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self-consistent field ground state energies with respect to all basis set parameters, i.e., orbital exponents and contraction coefficients.
Keywords
STO-nG basis setsBasis (linear algebra)GaussianBasis setGround stateAtomic physicsState (computer science)PhysicsMathematicsStatistical physicsQuantum mechanicsGeometryAlgorithmMoleculeLinear combination of atomic orbitals
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Publication Info
- Year
- 1992
- Type
- article
- Volume
- 97
- Issue
- 4
- Pages
- 2571-2577
- Citations
- 9372
- Access
- Closed
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Cite This
Ansgar Schäfer,
Hans W. Horn,
Reinhart Ahlrichs
(1992).
Fully optimized contracted Gaussian basis sets for atoms Li to Kr.
The Journal of Chemical Physics
, 97
(4)
, 2571-2577.
https://doi.org/10.1063/1.463096
Identifiers
- DOI
- 10.1063/1.463096