Crystal Structure and QC

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

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 ?

Neither of these supports periodic boundary conditions. Gaussian and MOPAC do, and beyond these, you’re looking at solid-state DFT codes ilke ABINIT or VASP.

-Geoff

Hi Geoff

Thanks a lot Boss!

Fernando

2011/8/17 Geoff Hutchison geoff.hutchison@gmail.com

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 ?

Neither of these supports periodic boundary conditions. Gaussian and MOPAC
do, and beyond these, you’re looking at solid-state DFT codes ilke ABINIT or
VASP.

-Geoff


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