Gaussian

Gaussian は分子軌道計算ソフトウェアの一つで、分子の構造最適化計算や振動解析などに用いられている。ソフトウェアはアカデミックラインセンスの場合は無償らしい(?)。

GaussianView ならび Gaussian の使い方については、HPC システムズ株式会社の Gaussian 日本語マニュアルでかなり詳しく書かれている。

GaussianView 起動時のウィンドウは以下のように「コントロールパネル(下図左側)」と「ビューウィンドウ(下図右側)」からなる。GaussiaView で分子を作成してから、Guassian を呼び出して分子軌道計算を行う、という流れで解析する。

GaussianView のツール

コントロールパネルのツールバーには分子を作るための便利なツールがたくさん用意されています。

基本原子 原子を一つずつから分子を構築する際に利用するツール
ベンゼン環 様々な環状化合物を簡単に描くツール
官能基 よく使われている官能基を作成するツール
生体高分子 アミノ酸や核酸の単位分子を簡単に作成できるツール
結合長 化合物の結合長(三重結合、共役二重結合など)を変更するツール
結合角 化合物の結合角を変更するツール
二面角 化合物の二面角を変更するツール
原子価追加 原子の原子価(結合数)を増やすツール
原子削除 不要な原子を削除するツール
回転 ある原子の周りの原子団を回転させる

GaussianView と Gaussian の使い方

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