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

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Thanks for looking into this Noel, I appreciate your efforts.  You can
consider that file to be in the public domain.  It was just a quick
test, and the geometry of that compound is not "converged", but should
be fine for debugging.  This file was generated with the latest version
of GAMESS that is available from Professor Gordon.

Our interest in pursing the TD-DFT is for verifying the absolute
stereochemistry of various compounds.  Coupled with CD spectra, and NMR
techniques, the TD-DFT calculations are very valuable.  Thanks for all
your efforts with this program.  It works great.

Jim

-----Original Message-----
From: Noel O'Boyle [mailto:bao...@gm...] 
Sent: Thursday, February 14, 2008 9:51 AM
To: Blake, Jim
Cc: gau...@li...
Subject: Re: [Gausssum-help] CD Spectra

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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This electronic message transmission is a PRIVATE communication which
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error by replying to this message, or notify us by telephone
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