Crystal structure vs geometry optimised structure

From: noel.oboyle2=at=mail.dcu.ie
Subject: Crystal structure vs geometry optimised structure
Date: Wed, 23 Jul 2003 08:28:06 +0100

Hello CCLers,
 I intend to carry out DFT calculations on inorganic complexes. In some cases
 I have crystal structures available.
 Is it better to use crystal structures as a starting point for energy and
 frequency calculations, or to use DFT-optimised structures? (where the
 DFT-optimised
 structure is in excellent agreement with the crystal structure)
 Thanks,
 Noel O'Boyle
 Han Vos Research Group,
 Dublin City University.