Course Description
The course focuses on learning the principles of computational chemistry and computer-based molecular design. Both molecular mechanical and quantum mechanical models are covered. Students will learn a variety of commonly used techniques, such as geometry optimization, location of transition states, conformational analysis, and prediction of molecular and spectroscopic properties. Students will learn basics of implementing key algorithms, such as Newton-Raphson minimization, and normal mode analysis of vibrational motions. Students also will become familiar with different software packages, including MOLDEN for general model building, Gaussian for quantum chemical calculations. Students who complete the course are expected to be able to ask questions that can be solved with modern computational approaches and choose right computational tools in small compound
Course ID: CHEM 466
| Credit hours | Theory | Practical | Laboratory | Lecture | Studio | Contact hours | Pre-requisite | 2 | 1 | 2 | 3 | Passing 93 Credit Hours |
|---|
