Temple University 3 credits CHEM
Computational chemistry has become a valuable tool for chemists who use it to interpret experimental observations or to predict the properties and reactivity of molecules and materials. The objective of this course is to introduce students to the basic principles of modern computational methods, so that they can wisely choose and apply these methods to systems of their interest. Methods based on quantum mechanics and classical mechanics will be discussed. Topics covered include basis sets, ab initio methods, density functional theory, semiempirical methods, molecular mechanics, and molecular dynamics. The advantages and disadvantages of different methods for computing various properties of molecules will be discussed. The students will use computational packages, such as Gaussian and Spartan, to perform calculations on a variety of systems. Students from all disciplines of chemistry can benefit from this course.
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