Subject: CCL: HOMO/LUMO gap

From: "pop14848" <post|at|eike-huebner.de>
Date: Mon, 26 May 2003 18:33:59 +0200

Hi,

I did some DFT calculations on transition metal complexes using the 6-31G* basis set, Hay-Wadt effective core potential on the transition metal (mainly Ru) and the BP86 functional. The HOMO-LUMO energy gaps are too small (e.g. 1000nm instead of 460nm) in comparison to HF calculations where the predicted HOMO-LUMO gaps are far too large. Can someone point me to quotable papers where the reasons for the too small gaps are discussed? I really need published papers and not a list of reasons.

Thanks in advance

Eike Huebner