Quantum Chemistry III(2.0 credits) | |||
| Code | : | 10170 | |
| Course Type | : | Basic Specialized Courses | |
| Class Format | : | Lecture | |
| Course Name | : | Chemistry | |
| Starts 1 | : | 3 Spring Semester | |
| Elective/Compulsory | : | Elective | |
| Lecturer | : | Kazuhiro FUJIMOTO Designated Associate Professor | |
| •Course Purpose |
| The accurate description of the electronic structure of large molecules is an important topic in the field of quantum chemistry, and is required for the accurate understanding of chemical phenomena. In this class, theoretical concepts for large-scale calculations will be covered.
By the end of this course, students should be equipped with knowledge concerning the following: 1. Understand and explain electronic-structure theory. 2. Understand and explain molecular mechanics techniques. 3. Explain characteristics and technical issues of quantum chemical calculations. |
| •Prerequisite Subjects |
| Quantum Chemistry I & II
Students should have some familiarity with electronic-structure theory and/or molecular dynamics techniques. |
| •Course Topics |
| 1. Born-Oppenheimer approximation
2. LCAO-MO theory: Hartree-Fock theory 3. Electron correlation problem 4. Basis sets in quantum chemical calculations 5. Intermolecular interactions 6. Molecular mechanics 7. How to treat a large number of particles (QM/MM, FMO, and DC) |
| •Textbook |
| Handouts will be distributed in each class. |
| •Additional Reading |
| Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (A. Szabo and N.S. Ostlund), Dover Publications, Inc. |
| •Grade Assessment |
| Final examination
A score of at least 60/100 is necessary to receive a passing grade. A score of 59/100 or lower is a grade of "F". |
| •Notes |
| Lecture/on-demand class
Any changes in class style will be announced on the NUCT website. |
| •Contacting Faculty |
| E-mail:fujimotok@chem.nagoya-u.ac.jp |