Keywords
Slater-type orbitalMolecular orbitalMolecular orbital theoryAtomic orbitalNatural bond orbitalBasis setPhysicsSTO-nG basis setsComplete active spaceCubic harmonicOrbital overlapLinear combination of atomic orbitalsOrthogonalityMolecular physicsQuantum mechanicsMathematicsGeometryMoleculeElectron
Affiliated Institutions
Related Publications
Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals
Least-squares representations of Slater-type atomic orbitals as a sum of Gaussian-type orbitals are presented. These have the special feature that common Gaussian exponents are ...
Self-Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater-Type Orbitals. Extension to Second-Row Molecules
Least-squares representations of the 3s and 3p Slater-type atomic orbitals by a small number of Gaussian functions are presented. The use of these Gaussian representations in se...
Approximate Self-Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap
The approximate self-consistent molecular orbital method with complete neglect of differential overlap (CNDO), described in Paper I, is used to calculate molecular orbitals for ...
Self-Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H3, BH, H2O, C2H6, and O2
Methods of efficiently optimizing the orbitals of generalized valence bond (GVB) wavefunctions are discussed and applied to LiH, BH, H3, H2O, C6H6, and O2. The strong orthogonal...
Gaussian-Type Functions for Polyatomic Systems. I
In view of rapid progress of computer capability, it is very desirable to have a reliable assessment of the usefulness of Gaussian-type orbitals as basis functions for large-sca...
Publication Info
- Year
- 1984
- Type
- article
- Volume
- 66
- Issue
- 5
- Pages
- 279-293
- Citations
- 141
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
141
OpenAlex
Cite This
William L. Luken,
J. Chris Culberson
(1984).
Localized orbitals based on the fermi hole.
Theoretical Chemistry Accounts
, 66
(5)
, 279-293.
https://doi.org/10.1007/bf00554785
Identifiers
- DOI
- 10.1007/bf00554785