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Event・Lectures

An introduction to Gaussian (Online Seminar)

publication date : Apr.26, 2021


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

Requirements

  • This seminar is held online via Zoom. Attendees need to have the following environments.
    • Internet connection
      • Fixed line is recommended for the stability of connection.
    • PC (Windows or Mac)

Entry Qualifications

  • 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/ja/services/comp/apply/other/gaikokujin.html

Notes

  • This seminar is held in Japanese language only.
  • The email address you register must be what your organization provides for you. Free email address or private email address is not allowed.
  • We send you a guidance email 3 days before the seminar, which contains the URLs of seminar room and texts. Please make sure to read the email.
Date May. 21(Fri), 2021 from 13:00 to 17:00
Venue Online (Zoom)
Participation fees Free
Eligibility for participation For academic users only. Users of the large-scale computer system of this center, faculties, graduate and undergraduate students.
Application Required
Application Form End of reception because the capacity has been reached.
Application Period 2021/04/26 10:00:00 ~ 2021/05/14 16:00:00
Participation How to Apply

Please apply from the dedicated application form.

Capacity 15
Sponsor Research Support Division
Inquiry 京都大学 情報部情報推進課 研究情報掛
TEL:075-753-7407
E-mail:comp-infokudpc.kyoto-u.ac.jp
Inquiry Form
Program

【講習】

・はじめに

Gaussian 概要

GaussView 概要

計算化学プログラム

・使用するファイル

ファイル一覧

入力ファイル詳細

出力ファイル詳細

・計算化学の基礎

構造最適化(安定状態と遷移状態)

溶媒効果

・その他の話題

DFTにおける長距離補正/分散力補正

よく使うキーワード

最新版の情報

【実習】

・エタノール分子の構造最適化と基準振動解析

エタノール分子のモデリング

計算条件の設定(インプットファイルの作成)

計算の実行

計算結果の確認

- ログファイル(.log)

- チェックポイントファイル(.chk)

・便利な機能 -分子モデリング・分子軌道表示-

結合距離、結合角、二面角の変更

コピー&ペースト

MO Editor

・遷移状態探索計算

・溶媒効果を取り入れた計算

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