COMPUTATIONAL CHEMISTRY

COMPUTATIONAL CHEMISTRY

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.

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HyperChem

  

Welcome to HyperChem®, the molecular modeling and simulation software that lets you perform complex chemical calculations on your desktop computer. HyperChem comes with five manuals: Getting Started, Reference Volumes 1 & 2, Modules, CDK, and Computational Chemistry. Getting Started contains the following parts:
• Chapter 1, “Installing HyperChem,” contains information on installation procedures, system requirements, starting HyperChem, and product support.
• Chapter 2, “Learning HyperChem,” contains four tutorials. The first tutorial introduces the HyperChem interface and menu system; the second focuses on chemical calculations; the third focuses on ab initio quantum mechanical calculations; the fourth gives instruction in communicating with HyperChem from other software.
• An index, which covers the topics discussed in Learning HyperChem.

Reference contains the following parts:
• “Reference,” which discusses HyperChem features and general procedures. Use this manual to find in-depth information on any topic except those described in the Modules manual.
• A comprehensive glossary, which lists important terms and concepts used in the HyperChem documentation.
• A master index, which covers Getting Started, Reference, Modules, CDK, and Computational Chemistry.

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