For the COOP function I get a message that indicates the program cannot find my Group.txt file even though I have systematically placed a copy in every folder within the Gaussum directory. Can you tell me how I can create the Group.txt file. I have attached the Gaussian output file also below. Secondly, I like to know that, from the DOS image in gausssum, how can I understand one peak is belongs to which orbital state. I also like to know how I draw the DOS in origin from the Gausssum?
I've used Gausssum seldom for analyzing electronic transitions calculated at TD-DFT level. In those cases, I've followed the worked example reported here:
http://gausssum.sourceforge.net/GaussSum2.2/Example/index.html
Please pay attention to the following points:
- the file must be named "groups.txt" (with lower case "g" and final "s"
- it must be placed in a "gausssum2.x" subdirectory of the folder containing your output gaussian file (x depending on your version).
Hope this may help.
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