Dear all
If I'm going to built an Amorphous cell for a single molecule, say, water, do I need to do geometry optimization on the water molecule using DMol3 module?
Please give me some ideas.
Thank you in advance!
Kind regards
Feng
If I'm going to built an Amorphous cell for a single molecule, say, water, do I need to do geometry optimization on the water molecule using DMol3 module?
Please give me some ideas.
Thank you in advance!
Kind regards
Feng