Subject: DFT-NMR & ECP's

From: "Dr. Peter Burger" <[email-masked]>
Date: Wed, 27 Oct 1999 23:11:36 +0200 (MDT)

Dear CCL'ers

is there a final word on the reliabilty/quality of the calculation of
13-C-NMR spectra by DFT methods if the carbon atoms are bound to
heavy elements (particularly transtion metals) for which ECP's 
including rel. corrections have been applied? Is this approach valid at
all? Are there any calibration calculations, i.e. with all electron basis
sets vs ECP, references? 

Best regards

Peter
--------------------------------
Peter Burger
Anorg.-chem. Institut
University of Zuerich
[email-masked]