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Event・Lectures

An introduction to MOPAC

publication date : Mar.10, 2020


Due to the novel coronavirus, this seminar has been postponed.

We will carry out the lecture and drill concerning semiempirical molecular orbital calculation program,MOPAC.

We will carry out the drill with Unix environment.
Please refer to the following WEB page for the basic use of Unix if you haven't used Unix in the past.
Basic knowledge of UNIX / Linux(http://web.kudpc.kyoto-u.ac.jp/manual/en/linux)

※Super computer is the candidate for Export Administration Regulations and taking lecture is also subject of the regulations of Foreign Exchange Control Law and relevant law. Please be aware of that. For the details, please check "the use of super computer for non-Japanese and those who live overseas.

About the use of super computer for non-Japanese and those who live overseas

http://www.iimc.kyoto-u.ac.jp/en/services/comp/apply/other/gaikokujin.html

* The lecture will be held only in Japanese.

Date Jun. 4(Thu), 2020 from 13:00 to 16:00
Venue The North Building of the ACCMS, Kyoto Univ.
http://www.media.kyoto-u.ac.jp/accms_web/access
Application Form End of reception
Application Period 2020/11/09 17:45:22 ~ 2020/11/09 17:45:22
Capacity 20
Sponsor Research Support Division
Inquiry TEL:075-753-7407
E-mail:comp-infokudpc.kyoto-u.ac.jp
Inquiry Form
Program

〈参考:昨年のプログラム〉

【講習】

・計算化学概論

・MOPAC概要

各ハミルトニアンの特徴

・入力データの構成

分子構造の指定

MOPACキーワードの解説

・構造最適化

MinimumとTransition State

【実習】

・入力データの作成と出力結果

・いくつかの応用例として

振動計算(IRスペクトル)

エタンの回転障壁の計算

SN2反応 遷移状態の探索

その他

・実習のまとめ

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