tr tddft and plotting

Clicked A Few Times	4:20:07 AM PDT - Wed, May 22nd 2013 In the manual of nwchem I found a good tutorial for using rt_tddft. But in order to do the necessary Fourier transform of the dipole spectra on first a script in python, nw_rtparse.py which is ok. Then for the transformation you use a FFT utility, ffttd, which seems to come from the fft directory in the source tree. What is the procedure to activate and use these utilities. jean-louis

Just Got Here	3:05:30 PM PDT - Wed, May 22nd 2013 Hi Jean-Louis, Thanks, this was an oversight. You can use whatever Fourier transform software you want, but in case you don't have one I've wrote a simple GNU Octave FFT script. I've checked it into the trunk/contrib/parsers directory and also put it up on the wiki: http://nwchemgit.github.io/images/RT_TDDFT_scripts.tgz. The tutorial has been updated as well. The options (exponential damping, zero padding, etc) are hardcoded at the moment so you will have to edit the file (self explanatory) if you want to use these. Let me know if there are any other issues! -Ken

Clicked A Few Times	2:58:47 AM PDT - Thu, May 23rd 2013 Thank you, I will try your script and let you know thank you j-l

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