I want to calculate excitation electron population using gamess .I used AIMPAC key word I could not find .wfn file . Then I used tdprp as well now I have .dat file . Can I use that file to make a graphical representation of the population. I want to know using Multiwfn or any other to make the representation,
Thank You.
GAMESS does not create a separate wfn file, when the keyword aimpac=.true. is used. Instead, the wfn data are written to the dat file (check you output file -- at the end you should find the message: AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7). Open the dat file. Your wfn data can be found at the end of the file in section starting with: ---- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM ---
This section can be copied into a separate wfn file.
Another possibility for the analysis of the wavefunction is to use the GAMESS output file and use this with the DGrid program.
Thank you Miroslav Kohout ,I will check it but I attached the file as I got with the .dat cause I could not find that term to copy.
I see. Please, check your GAMESS output file that the AIMPAC was used and data written.
Dear Miroslav Kohout
I attached both input file and the output file as well to check. I really appreciate if you can direct me to point it out since I could not find the term mention even in the log file as well.
Thank You,
But I have located the string "AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7" at the end of your output file 8C-out.log. Thus, in the corresponding dat file there should be the section with the wfn data present. However the dat file 5CEx.dat you showed me, corresponds to another calculation for another system (differing in the number of atoms). Either show me the dat file for the 8C calculation or the input/output files for the 5CEx calculation. Otherwise you are just comparing incompatible files.
Still I am thankful being so far.Yap I showed a different .dat file .I will attached all the files related to 5CEx calculations as below. However now there is an error as Z-VECTOR FAILED TO CONVERGE. Can you please tell what is the error in there to be fixed. ?
You could not find the wfn section in your dat file simply because the 5CEx calculation did not converge in the TDDFT part and thus stopped the output. Please, check carefully your output files before asking a question. Your problem is not with the AIMPAC, but with the TDDFT. I cannot help you with part. As stated at the end of the output file, the error can be due to the setup of your system (like available memory -- compare the run 8C, with less atoms). Talk to the system administrator.
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