Extract structures from gaussian output

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Extract structures from gaussian output

Age.Skjevik

Dear Open Babel Users,

I have run a relaxed potential energy dihedral scan in Gaussian03, and  
I am interested in extracting the twelve resulting optimized  
structures from my gaussian output file. Is there any way of doing  
this with Open Babel? I've tried a variety of commands, but every time  
I manage to extract only one structure, with the accompanying messages:
"1 molecule converted
  123 audit log messages"

Thanks in advance.

Best regards,

Åge Aleksander Skjevik, Department of Biomedicine, University of  
Bergen, Norway



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Re: Extract structures from gaussian output

Geoffrey Hutchison-3
> I am interested in extracting the twelve resulting optimized  
> structures from my gaussian output file. Is there any way of doing  
> this with Open Babel?

At the moment, no. But if you're willing to compile from source and send me the file, I can probably fix that today.

Hope that helps,
-Geoff

---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: [hidden email]
web: http://hutchison.chem.pitt.edu/


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Re: Extract structures from gaussian output

Chris Morley-3
In reply to this post by Age.Skjevik
On 30/07/2010 22:15, [hidden email] wrote:
> I have run a relaxed potential energy dihedral scan in Gaussian03, and
> I am interested in extracting the twelve resulting optimized
> structures from my gaussian output file. Is there any way of doing
> this with Open Babel? I've tried a variety of commands, but every time
> I manage to extract only one structure, with the accompanying messages:
> "1 molecule converted
>    123 audit log messages"

The output molecule from gaussianformat contains several sets of
conformers. I don't know enough to know whether these are of any
relevance to you. The option --writeconformers will output these as
separate molecules, but has only recently been added to the
development code.

Chris

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