12:07:51 PM PDT - Mon, Sep 12th 2016 |
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Quote:Sean Sep 12th 11:17 amThere is not currently a way to change the precision of the gradient output. Two alternatives to modifying the source that I can think of are either using the python interface to NWChem ( http://nwchemgit.github.io/index.php/Release66:Python), which should give you the gradients as python objects that you could then print to higher precision; or adding
print rtdbvalues
to your input file. This will give you the gradients to full precision, but it will also print a lot of other information to the output file as it dumps the entire contents of the runtime database to the output file.
Thank you, Sean!
I'll try the print command, should work for my needs.
best
Andre
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