Re: [Gausssum-help] Problem related to PDOC calculation
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From: Noel O'B. <bao...@gm...> - 2017-12-12 16:53:38
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Hi Ajeet, You don't open the groups.txt file directly. You need to place it in the subdirectory gausssum3.0 as described in http://gausssum.sourceforge.net/DocBook/ch06s02.html. Regards, - Noel On 4 December 2017 at 09:28, Ajeet Singh <aje...@gm...> wrote: > Dear Sir, > > For the % contribution of a group to each molecular orbital (PDOS), > I follow the procedure and I have made groups.txt file. However this file > was not execute by GaussSum. The error is as: cclib does not recognize > groups.txt as a valid log file. For your kind perusal, I am appending the > snapshot of the error a long this e-mail. > > > Thanking you, > > > Regrads, > > > Ajeet Singh > > > > > > > *Dr. Ajeet Singh*M.Sc., Ph.D., > Division of Advanced Materials Science, > POSTECH, > South Korea > e-mail: aje...@gm... > Google Scholar Page: http://scholar.google.co.in/citations?user= > KDGOcbAAAAAJ > |