TDDFT in Gaussian



Dear all,
 I have been using Gaussian98 Revision A.5 for performing a number of TDDFT
 calculations on norbornane and norbornane like systems.  As I was performing
 this type of computations for the first time I tried reproducing the spectra
 presented in a recent paper by Ando et al. (Jpn. J. Appl. Phys. Vol 41
 (2002) pp. L105-L108).  Unfortunately, I was not able to do so.  As I had no
 idea why, I contacted the authors of this paper.  They were so kind to send
 me the output of the TDDFT computation on norbornane they performed
 themselves.  Comparing their results with mine, it appeared that although
 the excitation energies were similar, the oscillator strengths were totally
 different.  The only difference between mine and their calculation is that I
 was using symmetry whereas they were not.  I had the plan to use their
 optimized norbornane structure and perform exactly the same calculation as
 they did.  However, in the meantime, I checked the CCL for messages on
 TDDFT.  Based on these messages, it seems that I have to conclude that the
 computation of oscillator strenghts was originally not correctly implemented
 in Gaussian.  As I am using Revision A.5 whereas Ando et al. have been using
 revision A.9 this could probably also explain why I am not able to reproduce
 the results of the Ando group.  Can anybody comment on this?
 Thanks in advance!
 Betty
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