DALTON Output Files

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DALTON Output Files

Post by SlingShot » 03 Apr 2017, 09:03


I used Dalton to run ROA calculations of different molecules in oder to create theoretical confirmation of laboratory measurements. I managed to setup the calculations and they seem to run fine (no errors encountered). However, the program I was aiming to use for further analysis of the output file, "PyVib 2", does not accept the created output files. The problem to me seems to be that PyVib is setup to accept Dalton 2.0 output files and the output files of the current Dalton version seem to have changed in structure (headers of sections, arrangement, spacing etc.).

Is there any way to gain access to the old verison of Dalton (2.0) to check for compatibility with PyVib? Or, which would be even better, convert the output file of Dalton 2016 to the structure of Dalton 2.0?

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Re: DALTON Output Files

Post by magnus » 07 Apr 2017, 10:31

I'm not sure how or if you can get Dalton 2.0, but it seems to me that you should rather ask the PyVib 2 developers to update their program. The name indicates that it is written in Python, so you could also try to change the Dalton output parser to match the new Dalton output.

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