Matches in DBpedia 2015-10 for { <http://dbpedia.org/resource/Spartan_(software)> ?p ?o }
- Spartan_(software) abstract "Spartan is a molecular modeling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1.Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules. Molecular mechanics calculations on complex molecules are common in the chemical community. Quantum chemical calculations, including Hartree–Fock molecular orbital calculations, but especially calculations that include electron correlation, are more time consuming in comparison.Quantum chemical calculations are also called upon to furnish information about mechanisms and product distributions of chemical reactions, either directly by calculations on transition states, or based on the Hammond Postulate, by modeling the steric and electronic demands of the reactants. Quantitative calculations, leading directly to information about the geometries of transition states, and about reaction mechanisms in general, are increasingly common, while qualitative models are still needed for systems that are too large to be subjected to more rigorous treatments. Quantum chemical calculations can supply information to complement existing experimental data or replace it altogether, for example, atomic charges for QSAR analyses, and intermolecular potentials for molecular mechanics and molecular dynamics calculations.Spartan applies computational chemistry methods (theoretical models) to a number of a standard tasks that provide calculated data applicable to the determination of molecular shape (conformation), structure (equilibrium and transition state geometry), NMR, IR, Raman, and UV/visible spectra, molecular (and atomic) properties, reactivity and selectivity.".
- Spartan_(software) computingPlatform Cross-platform.
- Spartan_(software) developer www.wavefun.com.
- Spartan_(software) latestReleaseVersion "1.0.0".
- Spartan_(software) license Wave_function.
- Spartan_(software) programmingLanguage C++.
- Spartan_(software) programmingLanguage C_(programming_language).
- Spartan_(software) programmingLanguage Fortran.
- Spartan_(software) programmingLanguage Qt_(software).
- Spartan_(software) status "Active".
- Spartan_(software) thumbnail Spartan14LogoXSmall.png?width=300.
- Spartan_(software) wikiPageExternalLink truhlar.
- Spartan_(software) wikiPageExternalLink Head-Gordon_Home.html.
- Spartan_(software) wikiPageExternalLink www.wavefun.com.
- Spartan_(software) wikiPageID "4646870".
- Spartan_(software) wikiPageLength "48588".
- Spartan_(software) wikiPageOutDegree "124".
- Spartan_(software) wikiPageRevisionID "675796214".
- Spartan_(software) wikiPageWikiLink Ab_initio_quantum_chemistry_methods.
- Spartan_(software) wikiPageWikiLink Accessible_surface_area.
- Spartan_(software) wikiPageWikiLink Aromaticity.
- Spartan_(software) wikiPageWikiLink Austin_Model_1.
- Spartan_(software) wikiPageWikiLink Basis_set_(chemistry).
- Spartan_(software) wikiPageWikiLink Boltzmann_distribution.
- Spartan_(software) wikiPageWikiLink C++.
- Spartan_(software) wikiPageWikiLink C_(programming_language).
- Spartan_(software) wikiPageWikiLink Cambridge_Structural_Database.
- Spartan_(software) wikiPageWikiLink Carbon-13_NMR.
- Spartan_(software) wikiPageWikiLink Carbon-13_nuclear_magnetic_resonance.
- Spartan_(software) wikiPageWikiLink Category:Computational_chemistry_software.
- Spartan_(software) wikiPageWikiLink Category:Electronic_structure_methods.
- Spartan_(software) wikiPageWikiLink Category:Molecular_modelling_software.
- Spartan_(software) wikiPageWikiLink Category:Monte_Carlo_molecular_modelling_software.
- Spartan_(software) wikiPageWikiLink ChemDraw.
- Spartan_(software) wikiPageWikiLink Chemical_energy.
- Spartan_(software) wikiPageWikiLink Chemical_file_format.
- Spartan_(software) wikiPageWikiLink Chemical_shift.
- Spartan_(software) wikiPageWikiLink Computational_chemistry.
- Spartan_(software) wikiPageWikiLink Configuration_interaction.
- Spartan_(software) wikiPageWikiLink Conformational_isomerism.
- Spartan_(software) wikiPageWikiLink Correlation_spectroscopy.
- Spartan_(software) wikiPageWikiLink Coupled_cluster.
- Spartan_(software) wikiPageWikiLink Coupling_constant.
- Spartan_(software) wikiPageWikiLink Cross-platform.
- Spartan_(software) wikiPageWikiLink Density_Functional_Theory.
- Spartan_(software) wikiPageWikiLink Density_functional_theory.
- Spartan_(software) wikiPageWikiLink Electric_charge.
- Spartan_(software) wikiPageWikiLink Electric_potential.
- Spartan_(software) wikiPageWikiLink Electron.
- Spartan_(software) wikiPageWikiLink Electron_density.
- Spartan_(software) wikiPageWikiLink Electronic_correlation.
- Spartan_(software) wikiPageWikiLink Energy_profile_(chemistry).
- Spartan_(software) wikiPageWikiLink Excited_state.
- Spartan_(software) wikiPageWikiLink File:ESPMapFullerene.jpg.
- Spartan_(software) wikiPageWikiLink File:IR_Spectra_phenyl_9-acridinecarboxylate.PNG.
- Spartan_(software) wikiPageWikiLink Force_field_(chemistry).
- Spartan_(software) wikiPageWikiLink Fortran.
- Spartan_(software) wikiPageWikiLink Fourier_transform_spectroscopy.
- Spartan_(software) wikiPageWikiLink Graphical_user_interface.
- Spartan_(software) wikiPageWikiLink Hammonds_postulate.
- Spartan_(software) wikiPageWikiLink Hartree–Fock.
- Spartan_(software) wikiPageWikiLink Hartree–Fock_method.
- Spartan_(software) wikiPageWikiLink Heteronuclear_single-quantum_correlation_spectroscopy.
- Spartan_(software) wikiPageWikiLink Heteronuclear_single_quantum_coherence_spectroscopy.
- Spartan_(software) wikiPageWikiLink Hybrid_functional.
- Spartan_(software) wikiPageWikiLink Hydrogen_bond.
- Spartan_(software) wikiPageWikiLink Hydrophobe.
- Spartan_(software) wikiPageWikiLink Implicit_solvation.
- Spartan_(software) wikiPageWikiLink Implicit_solvent.
- Spartan_(software) wikiPageWikiLink Infrared_spectroscopy.
- Spartan_(software) wikiPageWikiLink Joint_Committee_on_Atomic_and_Molecular_Physical_Data.
- Spartan_(software) wikiPageWikiLink Linear_regression.
- Spartan_(software) wikiPageWikiLink List_of_quantum_chemistry_and_solid-state_physics_software.
- Spartan_(software) wikiPageWikiLink List_of_quantum_chemistry_and_solid_state_physics_software.
- Spartan_(software) wikiPageWikiLink List_of_software_for_Monte_Carlo_molecular_modeling.
- Spartan_(software) wikiPageWikiLink List_of_software_for_molecular_mechanics_modeling.
- Spartan_(software) wikiPageWikiLink MNDO.
- Spartan_(software) wikiPageWikiLink Macintosh.
- Spartan_(software) wikiPageWikiLink Maxima_and_minima.
- Spartan_(software) wikiPageWikiLink Merck_Molecular_Force_Field.
- Spartan_(software) wikiPageWikiLink Microsoft_Windows.
- Spartan_(software) wikiPageWikiLink Molecular_design_software.
- Spartan_(software) wikiPageWikiLink Molecular_dynamics.
- Spartan_(software) wikiPageWikiLink Molecular_geometry.
- Spartan_(software) wikiPageWikiLink Molecular_mechanics.
- Spartan_(software) wikiPageWikiLink Molecular_modelling.
- Spartan_(software) wikiPageWikiLink Molecular_orbital.
- Spartan_(software) wikiPageWikiLink Molecule_editor.
- Spartan_(software) wikiPageWikiLink Møller–Plesset_perturbation_theory.
- Spartan_(software) wikiPageWikiLink Nuclear_magnetic_resonance.
- Spartan_(software) wikiPageWikiLink Organic_chemistry.
- Spartan_(software) wikiPageWikiLink PM3_(chemistry).
- Spartan_(software) wikiPageWikiLink Pharmacophore.
- Spartan_(software) wikiPageWikiLink Post-Hartree–Fock.
- Spartan_(software) wikiPageWikiLink Q-Chem.
- Spartan_(software) wikiPageWikiLink Qt_(framework).
- Spartan_(software) wikiPageWikiLink Qt_(software).
- Spartan_(software) wikiPageWikiLink Quadratic_configuration_interaction.
- Spartan_(software) wikiPageWikiLink Quantitative_structure-activity_relationship.
- Spartan_(software) wikiPageWikiLink Quantitative_structure–activity_relationship.