Abstract
A general contraction scheme for Gaussian basis sets is presented. The contraction coefficients are defined by the natural orbitals obtained from an atomic configuration-interaction calculation. Such atomic natural orbitals provide an excellent basis for molecular electronic structure calculations. Large primitive sets can be contracted to only a few functions without significant loss in either the SCF or correlation energy. Polarization functions can be included using the same approach.
Keywords
STO-nG basis setsLinear combination of atomic orbitalsAtomic orbitalGaussianNatural bond orbitalBasis setCubic harmonicBasis (linear algebra)Molecular orbitalAtomic physicsSlater-type orbitalContraction (grammar)PhysicsQuantum mechanicsMathematicsDensity functional theoryGeometryMoleculeElectron
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Publication Info
- Year
- 1987
- Type
- article
- Volume
- 86
- Issue
- 7
- Pages
- 4070-4077
- Citations
- 1096
- Access
- Closed
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Cite This
Jan Almløf,
Peter R. Taylor
(1987).
General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms.
The Journal of Chemical Physics
, 86
(7)
, 4070-4077.
https://doi.org/10.1063/1.451917
Identifiers
- DOI
- 10.1063/1.451917