計算化學

Class is designed for students who want to interpret their experimental observation by computational simulation with Gaussian Package Program. Thus, lectures are mainly focusing on practical simulations with Gaussian (98%), how to make Gaussian input files, how to analyze output data, how to set up your calculation task , and how to read Gaussian manual. There is just minimum requirement with theory (10%) in the level of Physical Chemistry II.

General Chemistry Physical Chemistry II (It is not necessary for Quantum Chemistry)

無備註

(1) lecture note in pdf file is emailed to every student one day before every class. (2) homework after every class.

All about how to use Gaussian 09 Homework (10%) Midterm 1 (30%) Midterm 2 (30%) Final (30%)

• I. How to run Gaussian
• II. Single point energy calculations
• III. Geometry optimizations
• IV. Frequency calculations
• V. Basis set effects
• VI. Selecting an appropriate theoretical method
• VII. High accuracy energy methods
• VIII. Studing chemical reactions and recativity
• IX. Modeling excited states
• X. Modeling systems in solution
• XI. Molecular mechanics

Text book Exploring Chemistry with Electronic Structure Methods, Foresman and Frisch, 2nd, Gaussian Inc Reference books Gaussian User's Reference, Frisch, Frisch, and Trucks, Gaussian Inc, 2003-2009

地點

SB111

時間

every Tuesday afternoon from 2:00 pm to 5:00pm

聯絡方式

cyzhu@mail.nctu.edu.tw