計算化學

1. Equipping the student with self-dependent ability of solving real problems in computational chemistry. 2. To present a full spectrum of available quantum mechanical techniques with appropriate info on their theory, applicability, and accuracy. 3. Introducing available quantum chemistry packages. 4. Performing real-time quantum chemistry calculations and solving interactively all problems-related issues in the computations.

rudimentary knowledge of quantum chemistry.

The new material will be presented in the chalk-and-blackboard style. The quantum chemical calculations will be performed on the students own computer and on a provided computer cluster.

There will be no midterm and final exam in this class. The final score will be computed as the average of all the computational assignments throughout the whole semester. The computational assignments will be performed using MOLPRO ab initio quantum chemistry package.

• atoms.
• symmetry.
• basis sets.
• exact wave functions.
• approximations.
• wave function methods.
• DFT.
• DFTB.
• diatomics.
• single- and multireference methods.
• chemical properties.
• frequencies.
• excited states.
• final project

no particular textbook will be used; various topics will be covered from various textbooks introduced during the class.

地點

room 112, SB2.

時間

any time you find me in my office or by email appointments

聯絡方式

hwitek@nycu.edu.tw