Keywords
Basis (linear algebra)CoulombAtomic physicsSTO-nG basis setsAtom (system on chip)ElectronRepresentation (politics)LanthanideCore electronPhysicsBasis setBasis functionMoleculeQuantum mechanicsMathematicsAtomic orbitalIonMolecular orbital theoryComputer scienceGeometry
Affiliated Institutions
Related Publications
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
Two extended basis sets (termed 5–31G and 6–31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms...
Self-Consistent Molecular Orbital Methods. VI. Energy Optimized Gaussian Atomic Orbitals
Minimal basis atomic orbitals expressed as sums of N Gaussian functions are presented for hydrogen and for the first row atoms boron to fluorine. The expansion coefficients and ...
<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons
A formalism is developed for obtaining ab initio effective core potentials from numerical Hartree–Fock wavefunctions and such potentials are presented for C, N, O, F, Cl, Fe, Br...
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
An extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first-row atoms carbon to fluorine. In t...
Atomic and molecular calculations with the model potential method. I
A new formulation of the model potential method is introduced for atoms and molecules. The model potential consists of a static local potential which simulates the effect of the...
Publication Info
- Year
- 1997
- Type
- article
- Volume
- 97
- Issue
- 1-4
- Pages
- 119-124
- Citations
- 3434
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
3434
OpenAlex
Cite This
Karin Eichkorn,
Florian Weigend,
Oliver Treutler
et al.
(1997).
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials.
Theoretical Chemistry Accounts
, 97
(1-4)
, 119-124.
https://doi.org/10.1007/s002140050244
Identifiers
- DOI
- 10.1007/s002140050244