分子軌道法計算プログラムGaussian 03 ―その2― 和佐田 祐 …
名古屋大学情報連携基盤センターニュース Vol.5, No.3-2006. 8- 257 利用者向け講座 分子軌道法計算プログラムGaussian 03 ―その2―
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分子軌道法計算プログラムGaussian 03 ―その7― …
www2.itc.nagoya-u.ac.jp名古屋大学情報連携基盤センターニュース Vol.6, No.4-2007.11- 367 利用者向け講座 分子軌道法計算プログラムGaussian 03 ―その7―
分子軌道法計算プログラムGaussian 03 ―その3― 和佐田 筒 …
www2.itc.nagoya-u.ac.jp結合)で近似するLCAO(Linear Combination of Atomic Orbitals)近似が一般的です。しかし, 計算上の都合で,この原子軌道をGauss型関数(Gaussian-Type Orbital: GTOまたはGaussian-Type Function: GTF)で近似するのが普通であると先回述べました。
Linear, Combination, Atomic, Orbitals, Cola, Linear combination of atomic orbitals
分子軌道法計算プログラムGaussian 03 ―その9― 和佐田( …
www2.itc.nagoya-u.ac.jp名古屋大学情報連携基盤センターニュース Vol.7, No.2-2008.5- 221 利用者向け講座 分子軌道法計算プログラムGaussian 03 ―その9―
利用者向け講座 - itc.nagoya-u.ac.jp
www2.itc.nagoya-u.ac.jp282 名古屋大学情報連携基盤センターニュース Vol.6, No.3-2007. 8- 利用者向け講座 分子軌道法計算プログラムGaussian 03 ―その6― 和佐田(筒井) 祐 子 和佐田 裕 昭
force 0 - itc.nagoya-u.ac.jp
www2.itc.nagoya-u.ac.jp192 名古屋大学情報連携基盤センターニュース Vol.6, No.2-2007. 5- 形についての遷移状態になります。この虚数振動数の振動モードを遷移ベクトルといい,遷移状 態での原子の移動の方向と大きさを与えます。
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分子軌道法計算プログラムGaussian 03 ―その9― 和佐田( …
www2.itc.nagoya-u.ac.jp名古屋大学情報連携基盤センターニュース Vol.7, No.2-2008.5- 221 利用者向け講座 分子軌道法計算プログラムGaussian 03 ―その9―
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