Exporting .xyz file

Hi,

I'm using Burai to do some molecular geometry optimizations before inputing my files into a tool that requires a .xyz file. After running the optimization calculation in Burai, how can I extract the .xyz file for the new, optimized molecule?

Thanks!

Kira

1件のコメント

Satomichi Nishihara

2017年12月21日

Hi Kira,

you can see optimized molecular geometry at

Result -> OPT.movie -> Atomic Configuration .

Though this is not .xyz format, you can convert it to .xyz easily.

Satomichi