半經驗與碎狀分子軌道理論

This lecture will introduce the semi-empirical molecular orbital theories as well as their computational impementations and applications. Students will learn methodologies, programming and molecular simulation using semi-empirical methods.

http://wild.life.nctu.edu.tw/class/09925777/index.html

作業部份: Programming and simulation on real chemical/biochemical systems. 考試部份: Midterm and final exam 評量部份: Exercise/Homework 30%, Literature report 20%, Project report 30%, Mid/Final exam 20%.

• Free-Electron Molecular Orbital, Huckel Molecular Orbital and PPP Theories
• MNDO, INDO, CNDO, AM1 and PM3
• NDDO, PM6, RM1 and Sparkle Model
• ZINDO, CIS and Random Phase Approximation
• Using semi-empirical packages
• Source code analysis in computational pacakges and reparameterization (including programming practice and literature report)
• Case study
• Presentation

The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems by Dmitri Fedorov and Kazuo Kitaura, CRC; 1 edition (May 14, 2009), ISBN: 1420078488. Quantum Chemistry (5th Edition) by Ira N. Levine (Paperback - Jul 26, 1999) Prentice Hall. (ISBN 0130956201)

地點

Bio Lab II - 102R

時間

4CDX

聯絡方式

x56962