An Application Involving Mathematica to Display Orbital Contours

An Application Involving Mathematica to Display Orbital Contours 

The program Mathematical offers the chemist a powerful new tool to study chemical systems. Mathematica is capable of both numeric and algebraic computations. It has a large array of built-in mathematical functions and graphic capabilities while at the same time providing an easy to use programming environment. Mathematica opens the world of personalized computational chemistry to noncomputer programmers. The use of Mathematica is much too complex to detail here, but an excellent introduction to the subject is available. 1  

The visualization of scientific data aids in both the understanding and development of theories concerning the physical phenomena from which these data come. Mathematica is especially suited for this role. Two- and three-dimensional graphics, data plots, contour graphics, and the plotting of parametric equations are all provided within Mathematica. A similar application using Theorist has recently been published. 

A very useful feature of Mathematica is its ability to interact with other external programs. External programs can be executed from within Mathematica. Data can easily be passed between Mathematica and the external program. This allows computations to be carried out utilizing the built in functions 

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