Computational chemistry practical exercises

The growth of computational chemistry and the ready availability of commercial ab initio packages has had a dramatic effect on the way that physical chemistry is practiced in the contemporary research laboratory. The clear implication is that without integration of computational chemistry into our physical chemistry laboratory curriculum we will be failing to teach our students how contemporary research is conducted. Fortunately, a number of approaches to including computational chemistry in the physical chemistry laboratory have been developed. These range from modifications of the full course to individual computational chemistry exercises for the laboratory. These developments can be found in Table VII. 

Molecular design of a new, specific carrier is a short way to create practical liquid membrane separations, although this usually includes empirical "trial-and-error exercises. Computer chemistry is a promising methodology in the design of specific carriers and a rational basis for carrier synthesis (4,5). Although there are three kinds of computational methods, empirical, semi-empirical and non-empirical calculations, bench chemists have limited themselves to the use of empirical methods such as MM2 and have rarely employed semi-empirical or non-empirical calculations in carrier chemistry. However such calculations can be currently performed using personal computers and we successfully applied some of them to develop metal-specific carriers. 

Obviously, all the topics of the lectures summarized in Tables 1-3 require from students some basic knowledge of computer science, mathematics, and physical chemistry. Here we assume that appropriate training in the latter fields has been provided in other lectures or practical exercises. For example, the basic concepts of quantum theory are commonly part of the syllabus of the lectures in physical chemistry. Also, the students have completed their basic training in computer science, usually a mandatory part of the curriculum. In these lectui es, typically taught in the fii st year, the students learn to... 

Whereas there are several sources on the Web offering textbooks and lecture notes (see Section 2.3.2), there are not (yet) too many servers listing practical assignments for computational chemistry classes. There are, however, a number of sites that present items that could be of value in practical exercises. Many of these are Java applets an educator may want to download to add to the course materials. An example is the Java applet created by Mosley and Andre which performs an SCF calculation on the helium atom using user-defined Slater exponents. We anticipate that this situation will change rapidly, and we also expect commercial suppliers of such materials to fill this market-niche soon. 

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