Overview of Computational Chemistry

Chemists have been some of the most active and innovative participants in this rapid expansion of computational science. Computational chemistry is simply the application of chemical, mathematical and computing skills to the solution of interesting chemical problems. It uses computers to generate information such as properties of molecules or simulated experimental results. Some common computer software used for computational chemistry includes:

• Gaussian xx, Gaussian 09 currently
• GAMESS
• MOPAC
• Spartan
• Sybyl  

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Credit: http://www.shodor.org/chemviz/overview/