Preface
At one time, computational chemistry techniques were used only by experts extremely experienced in using tools that were for the most part di½cult to understand and apply. Today, advances in software have produced programs that are easily used by any chemist. Along with new software comes new literature on the subject. There are now books that describe the fundamental principles of computational chemistry at almost any level of detail. A number of books also exist that explain how to apply computational chemistry techniques to simple calculations appropriate for student assignments. There are, in addition, many detailed research papers on advanced topics that are intendedto be read only by professional theorists.
The group that has the most di½culty ®nding appropriate literature are working chemists, not theorists. These are experienced researchers who know chemistry and now have computational tools available. These are people whowant to use computational chemistry to address real-world research problems
and are bound to run into signi®cant di½culties. This book is for those chemists. We have chosen to cover a large number of topics, with an emphasis on when and how to apply computational techniques rather than focusing on theory. Each chapter gives a clear description with just the amount of technical
depth typically necessary to be able to apply the techniques to computational problems. When possible, the chapter ends with a list of steps to be taken for di½cult cases.
The group that has the most di½culty ®nding appropriate literature are working chemists, not theorists. These are experienced researchers who know chemistry and now have computational tools available. These are people whowant to use computational chemistry to address real-world research problems
and are bound to run into signi®cant di½culties. This book is for those chemists. We have chosen to cover a large number of topics, with an emphasis on when and how to apply computational techniques rather than focusing on theory. Each chapter gives a clear description with just the amount of technical
depth typically necessary to be able to apply the techniques to computational problems. When possible, the chapter ends with a list of steps to be taken for di½cult cases.
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