I have calculated and made output file form Gaussian by using pop=ful iop(3/33=-1). By using GaussSum, log file was opened and chosen orbitals option and after picked the DOS option. It will create the DOS spectrum. Up to this, everything is fine. For PDOS, it is mandatory to create groups.txt file in the same gausssum3 directory. Whenever, I tried it to open, the software displays an error message. For convenience, I am attaching the error file, gaussian output and groups.txt file along with this post.
Is it anyone have any clue or suggestions? Your suggestion is valuable to me.
I recommend to use Multiwfn to plot DOS or PDOS. Is user-friendly in Windows or Linux, and it is not required to create the groups.txt files such as in GaussSum.
http://sobereva.com/multiwfn/
put your groups.txt file inside the gaussian output folder after deleting both dos_spectrum.txt and orbital_data.txt files. it will work just fine.
Dear Arunava,
Is it groups.txt file put either in gaussian output folder or GuassSum folder? In my case, both situations are not working. Any way, can you tell me which version of window you are working.
Initially run Gauss-sum without groups.txt file to create a folder entitled as gausssum3 next to the output file. After that create and modified your groups.txt based on your molecular geometry and place it in the gausssum3 folder. Then run Gauss-sum again.
Diego Cortés-Arriagada since I am using Linux operating system, I am not being able to run Multiwfn. please give some suggestion.
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