> 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 ------------------------------------------------------------------------------ Get a FREE DOWNLOAD! and learn more about uberSVN rich system, user administration capabilities and model configuration. Take the hassle out of deploying and managing Subversion and the tools developers use with it. http://p.sf.net/sfu/wandisco-d2d-2 _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
