Amir Hossein Mohammadzadeh

2 Questions 2 Answers 0 Followers

Questions related from Amir Hossein Mohammadzadeh

How we can calculate the interaction energy at a certain critical point (CP) in QTAIM (Atoms in Molecules)?

I want to calculate CH-pi, H bonds, and other kinds of interactions separately in a crystal structure using QTAIM analysis. Is there any guide for doing this? what parameter should be...

04 November 2021 7,562 3 View

How can i optimize a gas hydrate cage using gaussian?

Hi I'm trying to optimize the attached structure, which is a gas hydrate cage constructed from water molecules. unfortunately, I get this error or similar ones every time: Linear angle in...

12 October 2021 3,449 3 View