CC, Computational Chemistry

Figure 6.27 The application of XAS in metallomics and metalloproteomics and its combination with other techniques. XRF, X-ray fluorescence spectroscopy PX, protein crystallography CC, computational chemistry NS, neutron scattering NMR, nuclear magnetic resonance CD, circular dichroism spectroscopy ESR, electron spin resonance SEC, size exclusion chromatography GE, gel electrophoresis.

CC = computational chemistry GUI = graphical user interface-, MEP = molecular electrostatic potential PC = personal computer, PES = potential energy surface QC = quantum chemistry. 

The methods and applications of the CC are the topics of the current book entitled Practical Aspects of Computational Chemistry Methods, Concepts, and Applications. Special Issue of Annals-The European Academy of Sciences . It was not our goal to collect specialized contributions aimed at a narrow group of experts. Instead, we asked all authors to provide more general reviews, focusing toward general interests of the affiliates of the academy and members of scientific society. Though, it is not possible to cover all topics related to the CC in one volume, we hope that the collected contributions adequately highlight this important scientific area. 

Although a wide variety of theoretical methods is available to study weak noncovalent interactions such as hydrogen bonding or dispersion forces between molecules (and/or atoms), this chapter focuses on size consistent electronic structure techniques likely to be employed by researchers new to the field of computational chemistry. Not stuprisingly, the list of popular electronic structure techniques includes the self-consistent field (SCF) Hartree-Fock method as well as popular implementations of density functional theory (DFT). However, correlated wave function theory (WFT) methods are often required to obtain accmate structures and energetics for weakly bound clusters, and the most useful of these WFT techniques tend to be based on many-body perturbation theory (MBPT) (specifically, Moller-Plesset perturbation theory), quadratic configuration interaction (QCI) theory, and coupled-cluster (CC) theory. 

In the following we will use the above examples to discuss the possible contents of an education in computational chemistry. We have also added the example of the University of South Alabama in order to illustrate a third approach. The University of South Alabama is a college with a strong focus on education. Dr J. D. Madura, responsible for the program, also has authored a number of publications in the general area of education in CC. ... 

At the Swiss Federal Institute of Technology Zurich, Computational Chemistry, or Computer-Based Chemistry, is offered as an optional (or minor) specialization during the final three semesters. There are a total of four specialization programs the students can select from. The specialization in Chemical Crystallography also offers certain lectures in the general area of CC (Molecular Modeling, work with structural databases). The courses in CC are provided by the Institute for... 

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