シラバス
| 授業科目名 | 年度 | 学期 | 開講曜日・時限 | 学部・研究科など | 担当教員 | 教員カナ氏名 | 配当年次 | 単位数 |
|---|---|---|---|---|---|---|---|---|
| 計算化学特論 | 2025 | 前期 | 火3 | 理工学研究科博士課程前期課程 | 森 寛敏 | モリ ヒロトシ | 1年次配当 | 2 |
科目ナンバー
SG-AC5-6C07
履修条件・関連科目等
Students must have taken a basic lecture on quantum chemistry or quantum mechanics at the level of the Faculty of Applied Chemistry. In this lecture, you will practice using a computer, but you do not need to be familiar with computers. The knowledge and skills required will be given during the lecture.
授業で使用する言語
英語
授業で使用する言語（その他の言語）
授業の概要
Learn the basic concepts and basic calculation techniques of quantum chemistry through practical training in molecular orbital calculation. Understand how quantum chemistry calculations can help you understand other chemistry fields (e.g., organic chemistry, inorganic chemistry, biochemistry, etc.). The lectures will be given in a practical training format with a presentation using pre-calculated data distributed. Due to educational resources, the number of people may be limited.
科目目的
The purpose of this course is to learn the basics of modern quantum chemistry theory and to be able to perform basic calculations on molecular structure and electronic states on their own.
到達目標
The goal of this course is to master the basic functions of the quantum chemistry calculation program Gaussian16 after understanding the semi-empirical, ab initio molecular orbital, and density functional theories, which are the basis of modern electronic structure calculations.
授業計画と内容
1. Basic theory of quantum chemistry
2. Semiempirical molecular orbital method
3. Ab initio molecular orbital method
4. Density functional theory
5. Potential energy surface and stopping point analysis
6. Prediction of molecular properties
7. Solvent effects
8. Molecular interaction analysis
9. Spectral prediction
10. Excited state modeling
11. Reaction mechanism analysis
12. Modeling of giant systems
13. Cutting-edge topics: collaboration with machine learning
14. Summary
授業時間外の学修の内容
授業終了後の課題提出
授業時間外の学修の内容（その他の内容等）
Report exercises will be imposed on each lecture. Keep in mind to look at and consider the data logically when compiling the report. If you have any questions, we welcome questions in Japanese.
授業時間外の学修に必要な時間数／週
・毎週１回の授業が半期（前期または後期）または通年で完結するもの。１週間あたり４時間の学修を基本とします。
・毎週２回の授業が半期（前期または後期）で完結するもの。１週間あたり８時間の学修を基本とします。
成績評価の方法・基準
| 種別 | 割合（％） | 評価基準 |
|---|---|---|
| その他 | 100 | This lecture assumes an undergraduate-level knowledge of quantum chemistry. In the first part, we will briefly review undergraduate-level quantum chemistry calculation methods using Gaussian16. In the second and subsequent lectures, examples of input/output data of calculations using Gaussian16 will be distributed in advance for practice (calculations will not be performed during the lecture). In each lecture, the lecturer will give a 5-10 minute explanation of the assigned topic in the form of a PowerPoint presentation before the lecture, followed by a 10 minute Q&A session. The exercise will be assigned at the first lecture. |
成績評価の方法・基準（備考）
Regarding the presentation, whether the computational conditions for reproducing the calculations are given adequately with the background theory itself, but also the accuracy of the presentation, i.e., the logic of whether the argument as a whole is valid will be evaluated. Feedback on the report's content is given in the form of a discussion.
課題や試験のフィードバック方法
授業時間内で講評・解説の時間を設ける／授業時間に限らず、manabaでフィードバックを行う
課題や試験のフィードバック方法（その他の内容等）
アクティブ・ラーニングの実施内容
反転授業（教室の中で行う授業学習と課題などの授業外学習を入れ替えた学習形式）／実習、フィールドワーク
アクティブ・ラーニングの実施内容（その他の内容等）
授業におけるICTの活用方法
その他
授業におけるICTの活用方法（その他の内容等）
Cloud computing will be used. Since the educational resources are limited, the number of students might be limited.
実務経験のある教員による授業
いいえ
【実務経験有の場合】実務経験の内容
【実務経験有の場合】実務経験に関連する授業内容
テキスト・参考文献等
Exercise materials will be distributed.
その他特記事項
At the beginning of the lecture, a set of explanations of the training on the day will be given. It is important to attend in time. You should not miss it.