Subject: Re: TD-HF and TD-DFT oscillator strengths in Gaussian 98

From: "Jens Spanget-Larsen" <[email-masked]>
Date: Mon, 9 Aug 1999 11:58:06 +0100

Mike Frisch:        

> In fact, the oscillator strengths were originally incorrect for 
> TD-HF and TD-DFT but these have been fixed and are correct in 
> Revision A.7, which has been sent to all G98 licensees.  CIS 
> oscillator strengths were always correct.

Dear Mike, thanks a lot for your message.  I need to know if the 
TD-DFT TRANSITION MOMENTS computed with Gaussian98w, Revision A.3, 
are correct?  I have computed a considerable number of electronic 
spectra with TD-B3LYP, using this revision, and would like to know if 
oscillator strengths recalculated from the printed transition moments 
would lead to the correct values, as suggested by Dominique 
Guillaumont <[email-masked]>: 

> I also noticed that oscillator strength calculated with TDDFT in 
> G98 seem wrong. I have calculated oscillator strength from the 
> values of transition dipole moments mu given in g98, with the 
> formula f=2/3 deltaE mu2, and the values obtained for f are very 
> different than the ones given in the output and still in much 
> better agreement with what is expected.  ......

Thank you very much!

Yours, Jens >--<

P.S. I posses a single user license to Gaussian98w, Revision A.3 
(2.Sep.1998). Nobody ever informed me that TD-HF and TD-DFT 
oscillator strengths were wrong, and Revision A.7 was never sent to 
me. 
                             
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JENS SPANGET-LARSEN         Phone:  +45 4674 2000  (RUC)
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