Hi everybody.
I have a crystal structure with high resolution, something about 0.74 A.
It's a small molecule.
I'd like calculate a single, point with DFT (probably B3LYP), to the
unit cell, with periodic boundary conditions. The ideia is investigate the
contacts between these molecules in a crystal array.
Which software could I use? anyone know if it's possible to do this with
Gamess or Firefly ?
Thanks a lot
Bye bye
Fernando
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