The term theoretical chemistry may be defined as the mathematical description of chemistry. The term computational chemistry is usually used when a mathematical method is sufficiently well developed that it can be automated for implementation on a computer.
Computational chemistry is a natural outgrowth of theoretical chemistry, the traditional role of which involves the establishment of a conceptual understanding and quantitative characterization for the chemical sciences, particularly at the atomic and molecular levels.
During the last few decades, an enormous development of user-friendly computational chemistry software that has made molecular calculations accessible to many users, so that molecular modeling can now be performed in any laboratory or classroom. The continuous rapid increase ...
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