Numerical methods are of considerable value to the chemist and they are becoming increasingly common in mathematics courses at an undergraduate level. When used to solve chemical problems, their inclusion in the course presents a valuable opportunity to develop problem‐solving skills. The present paper considers the main elements of computational chemistry problems and shows how these can be used to formulate the problems mathematically. Techniques that are useful in devising an appropriate solution are also considered. The discussion is illustrated by many examples which should be of interest to both mathematicians and chemists.