Abstract
A self-consistent-field calculation on ground-state ethylene was performed using a large (sp) Gaussian basis. An upper bound to the Hartree—Fock energy and a lower bound to the correlation energy were obtained. A SCF study was made using sets of ``contracted functions''—functions defined as linear combinations of Gaussians. It was found that orbital and total energies quite close to those of the large, straight Gaussian calculation can be obtained with contracted sets at a saving of computation time. These studies also furnished information about atomic-orbital input to be used in a LCAO orbital calculation.
Keywords
GaussianLinear combination of atomic orbitalsBasis (linear algebra)STO-nG basis setsComputationAtomic orbitalGround stateEnergy (signal processing)Molecular orbitalPhysicsState (computer science)Basis functionField (mathematics)Computational chemistryAtomic physicsMathematicsChemistryMoleculeQuantum mechanicsGeometryAlgorithmPure mathematics
Affiliated Institutions
Related Publications
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 ...
Gaussian Lobe Function Expansions of Hartree—Fock Solutions for the First-Row Atoms and Ethylene
Gaussian expansions of ground-state Hartree—Fock solutions for the first-row atoms are determined by a self-consistent-field minimization of atomic energies. Wavefunctions are c...
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...
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...
One-Electron Properties of Near-Hartree–Fock Wavefunctions. I. Water
Self-consistent-field calculations are reported for the ground state of the water molecule in a contracted and uncontracted Gaussian basis set. The uncontracted set is shown to ...
Publication Info
- Year
- 1967
- Type
- article
- Volume
- 46
- Issue
- 7
- Pages
- 2759-2764
- Citations
- 67
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
67
OpenAlex
Cite This
Jerome M. Schulman,
Jules W. Moskowitz,
C. Hollister
(1967).
Ethylene Molecule in a Gaussian Basis. II. Contracted Bases.
The Journal of Chemical Physics
, 46
(7)
, 2759-2764.
https://doi.org/10.1063/1.1841110
Identifiers
- DOI
- 10.1063/1.1841110