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• 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 Q-Chem.
• 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) wikiPageRevisionID "599510812".
• Spartan_(software) caption "2".
• Spartan_(software) caption "3".
• Spartan_(software) caption "Spartan Graphical User Interface".
• Spartan_(software) developer "Wavefunction & Q-Chem".
• Spartan_(software) footer "The molecule phenyl 9-acridinecarboxylate.".
• Spartan_(software) hasPhotoCollection Spartan_(software).
• Spartan_(software) image "Phenyl 9-acridinecarboxylate 2D.PNG".
• Spartan_(software) image "Phenyl 9-acridinecarboxylate 3D.png".
• Spartan_(software) latestReleaseVersion "1".
• Spartan_(software) license "Wavefunction, Inc.".
• Spartan_(software) logo File:Spartan14LogoXSmall.png.
• Spartan_(software) name "Spartan'14 Software".
• Spartan_(software) platform Cross-platform.
• Spartan_(software) programmingLanguage C++.
• Spartan_(software) programmingLanguage C_(programming_language).
• Spartan_(software) programmingLanguage Fortran.
• Spartan_(software) programmingLanguage Qt_(software).
• Spartan_(software) screenshot File:ScreenCaptureSpartan14.PNG.
• Spartan_(software) status "Active".
• Spartan_(software) website www.wavefun.com.
• Spartan_(software) width "107".
• Spartan_(software) subject Category:Computational_chemistry_software.
• Spartan_(software) subject Category:Electronic_structure_methods.
• Spartan_(software) subject Category:Molecular_modelling_software.
• Spartan_(software) subject Category:Monte_Carlo_molecular_modelling_software.
• Spartan_(software) type Ability105616246.
• Spartan_(software) type Abstraction100002137.
• Spartan_(software) type Code106355894.
• Spartan_(software) type CodingSystem106353757.
• Spartan_(software) type Cognition100023271.
• Spartan_(software) type Communication100033020.
• Spartan_(software) type ElectronicStructureMethods.
• Spartan_(software) type Know-how105616786.
• Spartan_(software) type Method105660268.
• Spartan_(software) type PsychologicalFeature100023100.
• Spartan_(software) type Software106566077.
• Spartan_(software) type Writing106359877.
• Spartan_(software) type WrittenCommunication106349220.
• Spartan_(software) type Software.
• Spartan_(software) type Work.
• Spartan_(software) type CreativeWork.
• Spartan_(software) type InformationEntity.
• Spartan_(software) comment "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.".
• Spartan_(software) label "Spartan (software)".
• Spartan_(software) sameAs m.0cf9nn.
• Spartan_(software) sameAs Q17084877.
• Spartan_(software) sameAs Q17084877.
• Spartan_(software) sameAs Spartan_(software).
• Spartan_(software) wasDerivedFrom Spartan_(software)?oldid=599510812.
• Spartan_(software) depiction Spartan14LogoXSmall.png.
• Spartan_(software) homepage www.wavefun.com.
• Spartan_(software) isPrimaryTopicOf Spartan_(software).
• Spartan_(software) name "Spartan'14 Software".