How to convert Gauusian 09 file to .xml using babel or obabel?

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Is there any one experienced with Polyrate2010 to give me a file.dat as example with the option status 6 for all species involde in a reaction path?

We have just installed on our HP z820 station the soft of truhlar polyrate 2010 and need to begin with a simple usefull example with the status 6 in the .dat file , any help is kindly welcome

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How do I install the Gaussrate interface for Polyrate?

I received the following message: Welcome to GAUSSRATE 2009-A! ... installinggrep: ../src/Makefile: No such file or directory Do you want to use GAUSSRATE to perform VTST for barrierless...

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GC-MS retention index prediticon?

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How to calculate CCS for Sodiated adduct ions and Multiply Charged Ions?

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Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

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My frequency output shows no errors, however, there's no frequency as a result on gausview. Does anyone know what I'm doing wrong?

I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...

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Inquiry on Maximum Nucleic Acid Volume for 2.5 mL Liposome Solution?

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I am working on my Master's thesis on the biogeography of the genus Ruagea and I would like to ask, could someone help me to check whether my result?

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How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program?

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How can I use DFT-D3 correction ( Siesta version 5.0.1)?

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EDC carbodiimide and NHS easter 's half life among different pH?

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Is the zero-zero component of the metric tensor equal to 1 for accelerating reference frames?

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Reinaldo Molina-Ruiz

I consider the best way were develop your own script with any tools like python, perl or awk for example. Another way is by hand using JUMBO or Chem4Word (http://research.microsoft.com/chem4word) to convert the Gaussian 09 output to CML format.

Ferhati Azedine

many thanks to Reinaldo Molina-Ruiz and

Aristotelis Zaras

the problem is over both Babel and Obabel work for me