How to plot CD spectra ?
Just Got Here
6:25:59 AM PDT - Thu, Oct 11th 2012
Hello there,
I have calculated CD spectra in NWchem 6.1 using 
TDDFT

  CIS

  NROOTS 100

  MAXVECS  1000

  SINGLET

  TARGET 1

  THRESH 1e-4

  MAXITER 100

  CDSPECTRUM

END

My question is what software can plot the obtained CD spectrum?

Thanks in advance

Forum Regular
10:44:14 PM PDT - Tue, Oct 16th 2012
Hi,

You should be able to modify the CD spectrum toolkit from Jochen Autschbach's website to process the NWChem output.

http://ja01.chem.buffalo.edu/~jochena/downloads/downloads.html#cdspectra-toolkit

Let me know if there are any issues.

Best,
-Niri


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