This course aims to understand how to predict molecular structure, spectral properties and chemical reactivity by using quantum chemical calculation program Gaussian16 through lecture and practical training. The quantum chemical calculation has become increasingly important in organic and polymer field in recent years. Students will set exercises that they are interested in and perform quantum chemical calculations by themselves.
At the end of this course, students will be able to:
1) Explain how to use quantum chemical calculation.
2) Apply quantum chemical calculation to research.
Molecular structure, spectral properties, chemical reactivity, quantum chemical calculation
✔ Specialist skills | Intercultural skills | Communication skills | ✔ Critical thinking skills | ✔ Practical and/or problem-solving skills |
This course covers applications of quantum chemical calculations. Students report the related problems for understanding.
Course schedule | Required learning | |
---|---|---|
Class 1 | Basics and methods of quantum chemical calculations | Explain methods of quantum chemical calculations. |
Class 2 | Geometry optimization and frequency calculation | Carry out geometry optimization and frequency calculation. |
Class 3 | Quantum chemical calculations of chemical reactivities | Carry out quantum chemical calculations on chemical reactions. |
Class 4 | Exercise 1 of quantum chemical calculations | Carry out quantum chemical calculations on exercise. |
Class 5 | Exercise 2 of quantum chemical calculations | Carry out quantum chemical calculations on exercise. |
Class 6 | Exercise 3 of quantum chemical calculations | Carry out quantum chemical calculations on exercise. |
Class 7 | Exercise 4 of quantum chemical calculations | Carry out quantum chemical calculations on exercise. |
Reference notes will be presented via OCW-i before the respective classes.
None required.
Report will be assessed according to the fulfilment degrees of the respective subjects.
No prerequisites are necessary.