Hiroshima University Syllabus

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Academic Year 2023Year School/Graduate School School of Science
Lecture Code HG340000 Subject Classification Specialized Education
Subject Name 計算化学・同実習
Subject Name
Subject Name in
Practical Computational Chemistry
Instructor ABE MINORI
アベ ミノリ
Campus Higashi-Hiroshima Semester/Term 3rd-Year,  Second Semester,  3Term
Days, Periods, and Classrooms (3T) Tues1-4:SCI E211
Lesson Style Lecture/Practical Lesson Style
(More Details)
Quantum Chemistry Programming using own PC 
Credits 2.0 Class Hours/Week   Language of Instruction B : Japanese/English
Course Level 3 : Undergraduate High-Intermediate
Course Area(Area) 25 : Science and Technology
Course Area(Discipline) 07 : Chemistry
Eligible Students
Keywords Programming, quantum chemistry, extended Hückel method, Fortran90 
Special Subject for Teacher Education   Special Subject  
Class Status
within Educational
(Applicable only to targeted subjects for undergraduate students)
Based on the lecture "Quantum Chemistry", students will create their own basic program of quantum chemistry to deepen their understanding. 
Criterion referenced
(Applicable only to targeted subjects for undergraduate students)
(Abilities and Skills)
・To acquire ability to apply chemical knowledge, witch is already acquired, into chemical issues. 
Class Objectives
/Class Outline
Computational chemistry based on quantum chemistry has become an important modern research tool. Therefore, the goal of this course is to make students feel more familiar with and deepen their understanding of the theory of quantum chemistry, which they have learned in lectures, by creating their own rudimentary programs. In addition, by learning programming, students will acquire the ability to think logically.
Specifically, we will program the extended Hückel method using Fortran90 and perform molecular orbital calculations for molecules selected by the students themselves.  
Class Schedule Week1: PC environment setup
Week 2: Programming Basics (1)
Week 3: Programming Basics (2)
Week 4 Understanding the Theory of the Extended Hückel Method
Week 5~8: Programming the extended Hückel method

There will be a report and assignment. There will be no examinations. 
Specify during the lecture. 
PC or AV used in
(More Details) Printed Materials, Visual Aids on a Projection Screen, Laptop Computer, Website 
Learning techniques to be incorporated  
Suggestions on
Preparation and
Students are advised to take "Quantum Chemistry" by Prof. Osamu Takahashi, which is offered in the first semester of the third year, to further deepen their understanding of the subject. 
Requirements Bring your laptop.  If you have never done programming before, no problem. 
Grading Method Attitude (40%), Report & Assignment(60%) 
Practical Experience  
Summary of Practical Experience and Class Contents based on it  
Please fill in the class improvement questionnaire which is carried out on all classes.
Instructors will reflect on your feedback and utilize the information for improving their teaching. 
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