Keywords
Atomic orbitalElectron densityGraphical user interfaceComputationMolecular orbitalComputer scienceAnimationInterface (matter)Atomic physicsElectronComputational scienceChemistryPhysicsMoleculeComputer graphics (images)Algorithm
Affiliated Institutions
Related Publications
Magnetic Effects and the Hartree-Fock Equation
The Hartree-Fock equations state that each electron in an atom or molecular system should move in a different potential. In some cases, particularly magnetic cases, this leads t...
Improved <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 for molecular calculations
We have investigated the sources of error in bond lengths and dissociation energies computed from ab initio effective potentials derived from Phillips–Kleinman type pseudo-orbit...
<i>Ab Initio</i> Effective Potentials for Use in Molecular Calculations
We have investigated the efficacy of ab initio effective potentials in replacing the core electrons of atoms for use in molecular calculations. The effective potentials are obta...
What Do the Kohn−Sham Orbitals and Eigenvalues Mean?
Kohn−Sham orbitals and eigenvalues are calculated with gradient-corrected functionals for a set of small molecules (H2O, N2, CrH66-, and PdCl42-), varying basis sets and functio...
Nucleophilic Degradation of Fenitrothion Insecticide and Performance of Nucleophiles: A Computational Study
Ab initio and density functional theory (DFT) calculations have been performed to understand the destruction chemistry of an important organophosphorus insecticide O,O-dimethyl ...
Publication Info
- Year
- 1998
- Type
- article
- Volume
- 16
- Issue
- 3
- Pages
- 133-138
- Citations
- 1107
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
1107
OpenAlex
Cite This
Brett Bode,
Mark S. Gordon
(1998).
Macmolplt: a graphical user interface for GAMESS.
Journal of Molecular Graphics and Modelling
, 16
(3)
, 133-138.
https://doi.org/10.1016/s1093-3263(99)00002-9
Identifiers
- DOI
- 10.1016/s1093-3263(99)00002-9