Subject: Crystal structure vs geometry optimised structure

From: noel.oboyle2=at=mail.dcu.ie
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.