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#63 Support for Spartan04 .smol vibration files

closed
5
2005-03-20
2005-03-16
Nick Greeves
No

To my mind http://jmol.sourceforge.net/demo/vibration/ is an
excellent way of displaying all the various vibrations a molecule can
undergo.

But based on Bob Hansons recent comments on Gaussian file
parsing I wonder if now is a good time to suggest that the vibration
output from Spartan 04 should be considered for automatic parsing
by Jmol.

This would allow the use of Spartan 04 output directly in Jmol web
pages.

Discussion

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  • Nick Greeves
    Nick Greeves
    2005-03-16

    Benzene vibrations from Spartan04 .smol

     
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    The format is quite similar to that of Gaussian, so I don't think supporting it
    would be difficult. Miguel, I can do it this weekend.

     
  • Nick Greeves
    Nick Greeves
    2005-03-16

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    Egon,

    That's great. If you need more examples please let me know.

    Nick

     
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    Nick, another four would be nice. Preferably from a bit exotic calculations, e.g.
    with raman (if possible), or with high symmetry, and water. To get a diverse set
    of test files.

    Egon.

     
  • Nick Greeves
    Nick Greeves
    2005-03-16

    Vibrations from Spartan 04

     
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  • Nick Greeves
    Nick Greeves
    2005-03-16

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    Egon,
    As requested, output for carbon dioxide (Raman), water, methane, and
    SF6.

    Again if you need more or different examples just let me know.
    Nick

     
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    Mmmm... I found that Spartan 04 files *are* actually
    read, including the vibrations. But the *.smol files you
    send me wrap the output and the input in some sort of
    super file. Nothing wrong with that, but complicates
    things a bit for me... I've added the files to CVS.

    Nick, can you explain a bit on these smol files? URL or
    so?

    Egon

     
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    Ok, support added. It's implemented as a new format,
    which it actually is. I hope it's not just for the Mac,
    because then I have to add this detail.

     
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