Open Babel

https://open-babel.readthedocs.io/en/latest/Installation/install.html#install-binaries

用Gaussian算partial charge

Job Type:
1.選Opt+Freq
2.Additional Keywords: pop=chelpg

Method:
1.選DFT

跑完用關鍵字esp找最後一步的ESP charges

WebMo

https://www.webmo.net/support/torque.html

用Gaussian算angle constant

Gaussian套裝軟體是利用量子力學原理計算原子、分子的各式性質。因此，下面要介紹如何求水分子的平衡鍵角以及鍵角常數。

Gaussian

Gaussian softwarehttps://www.youtube.com/playlist?list=PL3T-qmaDVsdD2ZVH1aAMusQrpNLJZllbD

CO2
https://www.youtube.com/watch?v=WkzxdhCtsQQ

CH3COOH
https://www.youtube.com/watch?v=RIQCL0oIeus

設定旋轉角，製作script檔以及光譜分析
https://www.youtube.com/watch?v=KSGg-PmJt4E