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1000 Basis functions limitation - Gaussian 09?

  1. Sep 10, 2014 #1
    Does anyone know if there is a limitation of the number of basis functions for freq calculation in Gaussian 09?

    I have 2 freq calculations, one has 879 basis functions and the other one has 1047 basis functions. Gaussian 09 couldn't finish the 1047 basis function calculation no matter how much memory I gave the job.

    Here is my input file

    %nprocshared=1
    %rwf=Mol1.rwf
    %nosave
    %mem=31GB
    %chk=Mol1.chk
    #p freq=noraman rb3lyp scrf=(check,solvent=methanol) nosymm guess=tcheck chkbas genchk geom=allcheck

    I'd optimized the molecule at the same level of theory, so I used the check point file to do freq calculation and every time, I get 2070 link die message. There is no additional useful error message in the output file...The last line in the output file is:

    " Leave Link 1110 at Sat Jul 12 17:32:22 2014, MaxMem= 1744830464 cpu: 3662.0"

    I've searched Google and the forum for an answer to my question, but it didn't seem I could find it. I've been working on this calculation and other calculations in the past couple months, but this one calculation just keep holding me off, or every time I need freq calculation of more than 1000 basis function, I hit this brick wall.

    I appreciate any input/ thought to this question!

    Cheers!
    A
     
  2. jcsd
  3. Sep 11, 2014 #2

    cgk

    User Avatar
    Science Advisor

    1. This is not a quantum physics question (in fact, it is not a physics question at all).
    2. Just use a different program. Gaussian used to be a reasonable choice, but its technology is now >10 years behind the competition.
     
  4. Sep 11, 2014 #3
    Thanks cgk! I'll try to move this to the appropriate section.

    A
     
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