Nagoya University, School of Engineering Lecture information system (SYLLABUS)

Computational Chemistry(2.0 credits)

Course Type:Specialized Courses
Class Format:Lecture
Course Name : Chemistry Fundamental and Applied Physics
Starts 1 : 3 Autumn Semester 3 Autumn Semester
Elective/Compulsory : Elective Compulsory
Lecturer : YANAI Takeshi Professor 

•Course Purpose
Computers and computing technologies are becoming increasingly important as a tool to facilitate complex work and expand ones' abilities for carrying out chemical studies. In this class, attendees will learn the basics of programming for effectively using computers and write programs in Python language for numerical analysis, chemical calculations, etc.
Acquire knowledge and skills to write computer programs for numerical analysis using Python programming language.

•Prerequisite Subjects
Quantum Chemistry I

•Course Topics
1. Python programming Tutorial
2. Numpy Tutorial
3. Graph and plotting: Matplotlib
4. Quantum chemistry calculations
5. Potential energy curves
6.Geometry optimization
7. Plotting of molecular orbitals
Report assignments will be given as homework.

Contact the instructor in charge.

•Additional Reading
Python tutorial:
Numpy quick tutorial:
Matplotlib quick tutorial:
Hartree-Fock theory:

•Grade Assessment
Report on programming

Online (realime and on-demand)

•Contacting Faculty


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