Extracting info from optimization files

[Dan K]

Hi All,

I was wondering if there was a quick way to extract the z-matrix information from the end geometry in an optimization. I'd like to use the optimized geometry for other calculations, but with some minor changes, so I can't just add tasks to the end of the input file.

I tried copying the .zmat file, but it's gibberish when I open it. Is what I'm trying to do possible in NWChem?

Thanks!

[Eric Bylaska]

You can always run the task

task rtdbprint 

To get a print out of the current state of the run time database.  Pretty much everything NWChem knows is contained in this database.

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[Dan K]

Oh awesome thanks, that sounds like exactly what I needed!