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  • Molekel - Message forums

    Discussion forums: Help

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    Re: How display MO from G03 computation.
    Submitted by Ugo Varetto; posted on Monday, March 05, 2007
    Not sure about what's going on since the code for reading Gaussian files didn't change (src/old/readgauss.cpp) and I haven't seen your data, but do you have the "ATOMIC CENTER" | "ATOMIC ORBITAL" | "GAUSSIAN FUNCTIONS" table in the file ? You can try to use the "gfoldprint pop=full" option.



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    How display MO from G03 computation.
    Submitted by Vincent Thery; posted on Monday, February 12, 2007
    Hello, Since the new version of MOLEKEL (5.1), I cannot display the MO from Gaussian computation. Before (4.3 version) I used the Gfprint keyword, but now it does'nt work. Which G03 keyword should I use now? I specify that I run calculation on an Altix 350 (OS: Suze 10 ) and i display the results (with MOLEKEl) on a PC under FC5. Thank for your help. Best regards
    Re: How display MO from G03 computation.
    Submitted by Ugo Varetto; posted on Monday, March 05, 2007
    Not sure about what's going on since the code for reading Gaussian files didn't change (src/old/readgauss.cpp) and I haven't seen your data, but do you have the "ATOMIC CENTER" | "ATOMIC ORBITAL" | "GAUSSIAN FUNCTIONS" table in the file ? You can try to use the "gfoldprint pop=full" option.
    Re: How display MO from G03 computation.
    Submitted by Amos Anderson; posted on Tuesday, April 03, 2007
    hello -- looking through quite a few different molecular visualization programs, i found molekel, and i'm quite excited about the possibilities. my goal is to not only be able to visualize the molecule, but to be able to see the molecular orbitals as well, and of the programs i've been looking at, it appears molekel has the best chance of being useful in this regard. however, i can't figure out how to get it to work! the code I use most often is Jaguar, so that's what i want to figure out how to connect to molekel in order to see MOs. 1) I can output Gaussian 92 input files. However, it appears that molekel can only read gaussian 98 or 03. The error messsage I get refers to "Molekel 4.6 read_gauss() function" 2) I can output a "molden orbitals file", to which Jaguar gives the extenstion ".molf", but I the error message now refers to a "Molekel 4.6 read_molden() function" Do you have any recommendations? thanks! Amos.
    Re: How display MO from G03 computation.
    Submitted by Molekel Admin; posted on Friday, August 10, 2007
    Hi, the molden file should be ok, on Windows you need to convert the file to Windows format using e.g. unix2dos. Can you please upload send the molden file to molekel AT cscs DOT ch or upload it to ftp://ftp.cscs.ch/in/put/abc/molekel. Thank you

     

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