Spartan from Wavefunction is a general purpose modelling tool that uses modern computational methods to provide researchers with quantitative data on a molecular structure, energy, reactivity, selectivity and a wide range of molecular properties. With a single GUI (graphical user interface)/computational engine Spartan provides users with a molecular modelling tool which is both comprehensive and user friendly. With unsurpassed visualisation and a wide range of well documented computational methods in a single user-friendly software tool, Spartan delivers the full power of molecular modelling to chemists everywhere.
Molecular Modelling and Visualisation
Spartan combines a powerful set of molecular modelling and calculation tools within one graphical user interface. With this single, integrated, easy-to-use GUI one can easily build/import and augment molecules and systems, run molecular mechanics and quantum chemical calculations, and analyse results with Spartan graphics, property dialogs, integrated spreadsheets, data and spectra plots, and text output.
Molecular surfaces can be calculated from a wide range of in built quantum chemistry methods. This provides essential connections between important chemical observables - structure, stability, reactivity and selectivity - and energy. Spartan has the ability to calculate surface properties for various molecules. This can aid in calculations of molecular equilibrium and transition-state geometry as well as thermodynamic and kinetic information as a follow on from interpretation of surfaces.
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