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.
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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%
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| 週次 | 主題 |
|---|---|
| 第 1 週 | Basics in computational chemistry 9/14 |
| 第 2 週 | Graphical interface, basic UNIX commands and text editors. 9/21 |
| 第 3 週 | Introduction to software packages; Molecular structure and symmetry 9/28 |
| 第 4 週 | Cartesian Coordinate, Z-matrix and their combination 10/5 |
| 第 5 週 | Group theory and term symbol 10/12 |
| 第 6 週 | Energy landscape, minimization and search of transition states 10/19 |
| 第 7 週 | Vibration frequencies and normal mode analysis 10/26 |
| 第 8 週 | Conventional molecular orbital and natural bond orbital 11/2 |
| 第 9 週 | NCHC Lecture 11/09 |
| 第 10 週 | Electronic transition 11/16 |
| 第 11 週 | Mid-term exam and paper report 11/23 |
| 第 12 週 | Self-consistent field and density functional theories 11/30 |
| 第 13 週 | Perturbation theories 12/7 |
| 第 14 週 | Coupled cluster theories 12/14 |
| 第 15 週 | Multi-configuration theories 12/21 |
| 第 16 週 | Density functional Theory 12/28 |
| 第 17 週 | Semi-empirical methods and compound methods 1/4 |
| 第 18 週 | Final exam or project presentation 1/11 |
(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