HG340000 Practical Computational Chemistry

Hiroshima University Syllabus

Japanese

Academic Year 2024Year School/Graduate School School of Science

Lecture Code HG340000 Subject Classification Specialized Education

Subject Name 計算化学・同実習

Subject Name
（Katakana）ケイサンカガク・ドウジッシュウ

Subject Name in
English Practical Computational Chemistry

Instructor ABE MINORI

Instructor
(Katakana) 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
Program
(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
Evaluation
(Applicable only to targeted subjects for undergraduate students) Chemistry
（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 some small molecules.

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.

Text/Reference
Books,etc. Specify during the lecture.

PC or AV used in
Class,etc. 　

(More Details) Printed Materials, Visual Aids on a Projection Screen, Laptop Computer, Website

Learning techniques to be incorporated 　

Suggestions on
Preparation and
Review 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

Message

Other

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.

Academic Year	2024Year	School/Graduate School	School of Science
Lecture Code	HG340000	Subject Classification	Specialized Education
Subject Name	計算化学・同実習
Subject Name （Katakana）	ケイサンカガク・ドウジッシュウ
Subject Name in English	Practical Computational Chemistry
Instructor	ABE MINORI
Instructor (Katakana)	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 Program (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 Evaluation (Applicable only to targeted subjects for undergraduate students)	Chemistry （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 some small molecules.
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.
Text/Reference Books,etc.	Specify during the lecture.
PC or AV used in Class,etc.
(More Details)	Printed Materials, Visual Aids on a Projection Screen, Laptop Computer, Website
Learning techniques to be incorporated
Suggestions on Preparation and Review	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
Message
Other
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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