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Higher levels of theoryare often more accurate howeverthey come at much greatercomputational cost.HF, MP2, CCSD, CCSD(T), – hybridG2, G3, Description Input Submit VisualizeBasis Sets Available:– Pople-type3-21G, 6-31G, 6-311G(d,p), – Dunningcc-pVDZ, aug-cc-pVTZ, Basis sets are used for mostcalculations in Gaussian. Energies Structures Vibrational frequenciesutilizing ab initio, density functional theory, semi-empirical,molecular mechanics, and hybrid methods.Description Input Submit VisualizeGaussView:graphical interface for Gaussian 03 build molecules or reactive systems setup Gaussian 03 input files graphically examine resultsDescription Input Submit VisualizeGaussViewVisualizationInput/OutputText FilesGaussian03Electronic Structure CalculationsDescription Input Submit VisualizeCalculations with GaussianDescription Input Submit VisualizeTypes of Calculations single point energy and properties (electrondensity, dipole moment, ) geometry optimization frequency reaction path followingDescription Input Submit VisualizeLevels of Theory Available:– semi-empiricalAM1, PM3, MNDO, – density functional theoryB3LYP, MPW1PW91, – ab initioThe level of theory is theset of underlying approximationsused to describe the chemicalsystem.
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Introduction toGaussView and GaussianBenjamin J.eduDescription of Both ProgramsHow to Create Input Files (with GaussView)How to Submit CalculationsHow to Visualize OutputDescription Input Submit VisualizeGaussian 03:an electronic structure package capable of predicting manyproperties of atoms, molecules, and reactive systemse.g.