Re: [Gausssum-devel] [Gausssum-help] CD Spectra

[Noel O'B. <bao...@gm...>]

Sorry for the delay. The short answer is that GAMESS TD-DFT support is
in progress but hasn't yet been released. Realistically, it will be a
couple of months before I get around to finishing this.

Regarding your specific output file, can you confirm that you are
happy to place it in the public domain? I have a policy of only fixing
bugs for output files that are in the public domain as these are the
only files I can write unit tests for.

Regards,
   Noel

On 08/02/2008, Blake, Jim <Jim...@ar...> wrote:
> Hello Noel,
>
>   I have attached the output from a GAMESS td-dft, which is what I am
>  really interested in.  This output gives a parse error.  I can send the
>  input for the job also if that would help.
>
>
>  Jim
>
>
>  -----Original Message-----
>  From: Noel O'Boyle [mailto:bao...@gm...]
>  Sent: Friday, February 08, 2008 9:48 AM
>  To: Blake, Jim
>  Cc: gau...@li...
>  Subject: Re: [Gausssum-help] CD Spectra
>
>  For Gaussian, the necessary information should be in the log file under
>  the R(length) column in the output of a regular TD-DFT
>  calculation:
>
>   <0|r|b> * <b|rxdel|0>  (Au), Rotatory Strengths (R) in  cgs (10**-40
>  erg-esu-cm/Gauss)
>        state          X           Y           Z     R(length)
>          1         0.0000      0.0000      0.0000      0.0000
>          2         0.0000      0.0000      0.0000      0.0000
>          3         0.0000      0.0000      0.0000      0.0000
>          4         0.0000      0.0000      0.0000      0.0000
>          5         0.0000      0.0000      0.0000      0.0000
>
>  In this case, it's all zero, so GaussSum won't plot anything. In fact,
>  it's only for enantiomers that it's non-zero. Are you sure that you're
>  input file describes an enantiomer, and that these figures are non-zero?
>  If so, send me a public domain example file for which it doesn't work,
>  and I will look into it.
>
>  Noel
>
>  On 08/02/2008, Blake, Jim <Jim...@ar...> wrote:
>  >
>  >
>  > Does anyone have an example output file from GAMESS, or Gaussian that
>  > shows how to plot the CD spectra?  I have run a few TD-DFT
>  > calculations, but haven't been able to extract the necessary
>  > information... Thanks for any help one can give.
>  >
>  >
>  > Jim Blake
>  > Array BioPharma Inc.
>  >
>  >
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