| 4:23:14 PM PDT - Thu, Aug 29th 2013 |
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Thanks, Edo, for the prompt reply.
Yes, I feel a bit stupid since I now see that the values are the same as the ones reported in the "DFT ENERGY GRADIENTS" section.
However, the dft;print geometry;end statement doesn't quite do what I was looking for -- the geometry is printed by default anyway, and adding the print geometry statement only causes it to be printed more often, whereas I was hoping for an easily grep-able final geometry statement for each optimized structure. Looks like the easiest approach will be to write a parser in python instead.
Anyway, thanks for the prompt response!
Edit:
The python parser is here: http://verahill.blogspot.com.au/2013/08/506-extracting-optimized-structures.html
(and see here for the PES scan: http://verahill.blogspot.com.au/2013/08/503-relaxed-pes-scanning-in-nwchem.html)
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