Dave Evans, Harvard University:

"We in the Evans Group rely on Spartan for all our needs in computational molecular orbital theory... Spartan's high-quality graphics and ease-of-use have greatly facilitated our studies." More testimonials.

Ten Key Benefits

What makes Spartan an essential purchase? Click here to find out.

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Ten Key Spartan Benefits:

User friendly

Spartan offers construction, manipulation, and analysis (both computational and statistical) from a single, user friendly interface. The end result is that Spartan is 'less-intimidating' and more easily approachable by chemists - at all levels of expertise. The Spartan user interface is, in fact, so easy to use that Spartan has become the dominant educational chemistry tool used in organic chemistry teaching (computer) labs in the United States, with over 500 colleges and universities using Spartan in labs with 10 or more copies.

Standard Computational Methods backed up with Experimental Data

The Spartan philosophy has been to focus and highlight a well established list of 'standard' computational methods -- and to rigorously document performance of these methods against experimental data -- after all the ultimate utility of computation is in its prediction of what happens in the lab. Documentation is offered in the form of a 700+ page 'Guide to Molecular Mechanics and Quantum Chemical Methods. You can download this here.

Superior Visualisation

Spartan pioneered visualisation of the Electrostatic Potential Maps (electrostatic potential mapped as a property on top of a fixed electron density surface) as a predictor for reactivity. These images, along with other graphical indicators are used in scientific publications and texts to a significant degree. Graphical Models in Spartan are the best in the business.

Educational Focus

While Spartan contains a full library of sophisticated computational methods, the choice to highlight a relative few has resulted in significant adoptions of Spartan by educational organizations. Spartan's easy to use interface allows for the application of very sophisticated methods to illustrate data and properties (textually, tabulated and graphically) which aid in the learning and understanding of fundamental chemistry concepts. Wavefunction offers an affordable student edition (Spartan Essential) which can be used to introduce molecular modeling early on in a chemists training.

Seamless Databases Access

Spartan integrates access to the leading molecular and spectoscopy databases seamlessly from within the graphical interface.

Efficient Molecular Modelling

Spartan includes easy to use 3D builders for Organic, Inorganic, Peptides, and Nucleotides --it offers a new substituent builder for generating virtual libraries, and one can use ChemDraw (directly from within Spartan) to build in 2D and seamlessly convert the 2D molecule to 3D within Spartan.

Similarity Analysis

Spartan includes a utility for comparing one molecule (and optionally its conformers) with another molecule or list of molecules (and optionally it's or their conformers) using either molecular structure or chemical functionality as a means of comparison. This can prove highly useful tool in drug discovery. It provide a quantitative (RMS) similarity analysis score

Superior Conformational Searching:

Spartan has a fast and effective approach for generating conformational distributions for flexible organic molecules.

Superior Transition State Searching

Spartan offers a growing library of over 1500 classes of reactions which can be instantly searched in a special transition state mode (a transition state is constructed using familiar 'arrow pushing - bond breaking / bond making' nomenclature). Spartan will perform both direct and substituted searches of the library and render an automatic transition state 'guess' for submission and further quantum mechanics optimization. This makes a very difficult computational job (transition state optimization) almost as easy as an equilibrium geometry optimization.

Platform Availability

Spartan is available for Windows, Mac, Linux and Unix.