計算化學特論
Selected Topics in Computational Chemistry
| 節 | 週四 |
|---|---|
2 09:00–09:50 | 計算化學特論 BA301 3 節連堂 |
3 10:10–11:00 | |
4 11:10–12:00 |
* 根據陽明交大上課時間表所列
Practical application of computational packages will be lectured. Graduate students will learn to perform quantum chemical simulation in the example exercises and to analyze and interpret the computational results.
課程網站 HOMEPAGE: http://wild.life.nctu.edu.tw/class/10615681/index.html 教科書 TEXTBOOK: (1) http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=105483 (2) http://dx.doi.org/10.1007/978-3-540-77304-7 (3) http://140.113.39.244:2048/login?url=http://nctu.cambridge.patron.eb20.com/Collections/ViewBook/429f7294-d512-4d11-8725-2aafd641ba42
Exercise/Homework 30% Literature report 20% Project report 30% Midterm exam(?) 20%
| 週次 | 主題 |
|---|---|
| 第 1 週 | Basics in computational chemistry |
| 第 2 週 | Graphical interface, basic UNIX commands and text editors. |
| 第 3 週 | Introduction to software packages; Molecular structure and symmetry |
| 第 4 週 | Cartesian Coordinate, Z-matrix and their combination |
| 第 5 週 | Group theory and term symbol |
| 第 6 週 | Energy landscape, minimization and search of transition states |
| 第 7 週 | Vibration frequencies and normal mode analysis |
| 第 8 週 | Conventional molecular orbital and natural bond orbital |
| 第 9 週 | NCHC Lecture |
| 第 10 週 | Electronic transition |
| 第 11 週 | Mid-term exam and paper report |
| 第 12 週 | Self-consistent field and density functional theories |
| 第 13 週 | Perturbation theories |
| 第 14 週 | Coupled cluster theories |
| 第 15 週 | Multi-configuration theories |
| 第 16 週 | Density functional Theory |
| 第 17 週 | Semi-empirical methods and compound methods |
| 第 18 週 | Final exam or project presentation |
(1) Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics, Errol Lewars, Boston Kluwer Academic Publishers, 2003. (2) Computational Chemistry and Molecular Modeling: Principles and Applications, K.I. Ramachandran et. al, Springer-Verlag GmbH, 2008. (3) Electronic Structure Calculations for Solids and Molecules : Theory and Computational Methods, Jorge Kohanoff, Leiden: Cambridge University Press, 2006. (4) Introduction to computational chemistry, F. Jensen, Wiley. (5) Exploring chemistry with electronic structure methods, 2nd Edition, J. B. Foresman and AE. Frisch, Gaussian Inc. (6) Learning the vi Editor, 6th Edition, L. Lamb and A. Robbins, OReilly.
- 地點
- 生科二館102R
- 時間
- 2EFG
- 聯絡方式
- x56962 jsyu@mail.nctu.edu.tw