Re: [Gausssum-devel] [Gausssum-help] CD Spectra
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From: Noel O'B. <bao...@gm...> - 2008-02-14 16:50:49
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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. > > > > > > This electronic message transmission is a PRIVATE communication which > > > contains information which may be confidential or privileged. The > > information is intended to be for the use of the individual or entity > > > named above. If you are not the intended recipient, please be aware > > that any disclosure, copying, distribution or use of the contents of > > this information is prohibited. Please notify the sender of the > > delivery error by replying to this message, or notify us by telephone > > > (877-633-2436, ext. 0), and then delete it from your system. > > > > ---------------------------------------------------------------------- > > --- This SF.net email is sponsored by: Microsoft Defy all challenges. > > Microsoft(R) Visual Studio 2008. > > http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ > > _______________________________________________ > > Gausssum-help mailing list > > Gau...@li... > > https://lists.sourceforge.net/lists/listinfo/gausssum-help > > > > > > > This electronic message transmission is a PRIVATE communication which > contains information which may be confidential or privileged. The > information is intended to be for the use of the individual or entity > named above. If you are not the intended recipient, please be aware that > any disclosure, copying, distribution or use of the contents of this > information is prohibited. Please notify the sender of the delivery > error by replying to this message, or notify us by telephone > (877-633-2436, ext. 0), and then delete it from your system. > |