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Event・Lectures

An introduction to Gaussian

publication date : Mar.10, 2020


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

We will carry out the lecture and drill concerning ab initio molecular orbital calculation program,Gaussian.

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. 5(Fri), 2020 from 10:30 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 17:45:19 ~ 2020/11/09 17:45:19
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】

・計算化学概論とGaussianの手法の解説

・入力データの構成

分子構造データ

基底関数キーワード

手法の選択

その他のキーワード

・出力の読み方

必要な情報がどこにあるか

エラーメッセージの意味

・有効な利用法

・最新情報(Gaussian16/GaussView6)

【実習】

・入力データの作成と出力結果の表示

・いくつかの応用例として

溶媒効果

振動スペクトル

遷移状態の探索

2分子間の相互作用エネルギー

その他

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