Ebook: Computational chemistry: a practical guide for applying techniques to real world problems

Recent years have witnessed an increase in the number of people using computational chemistry. Many of these newcomers are part-time theoreticians who work on other aspects of chemistry the rest of the time. This increase has been facilitated by the development of computer software that is increasingly easy to use. It is now so easy to do computational chemistry that calculations can be performed with no knowledge of the underlying principles. As a result, many people do not understand even the most basic concepts involved in a calculation. Their work, as a result, is largely unfocused and often third-rate.