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. |
| •Prerequisite Subjects |
| Quantum Chemistry I & II |
| •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 large number of particles (QM/MM, FMO, and DC) It is desirable to read a textbook or reference materials before a class |
| •Textbook |
| do not appoint the textbook |
| •Additional Reading |
| Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (A. Szabo and N.S. Ostlund), Dover Publications, Inc. |
| •Grade Assessment |
| Final examination and attendance |
| •Notes |
| •Contacting Faculty |