Hi,
I’m using Turbomole 6.3 version.
I’m trying to optimize geometry of manganese porphyrins with different ligands using BP-DFT method (def-TZVP basis, Ri approx.) and I’ve found a little bit strange problem with energy level. When after the geometry is optimized, I make a ridft calculation, the energy level is slightly decreased. It happens in both cases – when a single point calculation is made using only obtained geometry with a new control file, and when the control file and all additional files (including alpha and beta) are taken from geometry optimization.
E.g. when E=-2215, 882357, after ridft E=-2215,885735 in both cases. For another molecule : E=-2216,245884, after ridft E=-2216,249449 (using only converged geometry) or E=-2216,248802.
I would appreciate any suggestions where the differences could come from and how to solve this problem.