Subject: Re: CCL:TDDFT in Gaussian

From: "Jens Spanget-Larsen" <[email-masked]>
Date: Wed, 5 Jun 2002 12:06:21 +0100

Dear Betty,

there is a bug in early releases of Gaussian98, leading to the 
prediction of much too low oscillator strengths in TD-DFT 
calculations. Get hold of Revision A.7 or later versions where this 
error has been corrected.

Yours, Jens >--<

> 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?

NB! Please note new mail address: <[email-masked]>
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JENS SPANGET-LARSEN         Office:         +45 4674 2710
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