Abstract
The choice of Gaussian type basis sets for electronic structure calculations of molecules is discussed in detail for treatments on the SCF and Cl level. This article is organized in the following sections : I. Introduction, II. Mathematical foundation of the LCAO-MO method, III. Basis sets of first and second row atoms in SCF calculations, IV. Transition metals, V. Beyond-Hartree-Fock calculations, VI. Summary.
Keywords
Basis (linear algebra)GaussianLinear combination of atomic orbitalsSTO-nG basis setsElectronic structureComputational chemistryStatistical physicsBasis setHartree–Fock methodChemistryAtomic physicsQuantum mechanicsMathematicsPhysicsTheoretical physicsDensity functional theoryGeometry
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Publication Info
- Year
- 1981
- Type
- article
- Volume
- 78
- Pages
- 315-324
- Citations
- 211
- Access
- Closed
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Cite This
Reinhart Ahlrichs,
Peter R. Taylor
(1981).
The choice of Gaussian basis sets for molecular electronic structure calculations.
Journal de Chimie Physique
, 78
, 315-324.
https://doi.org/10.1051/jcp/1981780315
Identifiers
- DOI
- 10.1051/jcp/1981780315