Dear NWChem Users and developers,
I found a unexpected behavior on the Driver module.
Using the keyword "loose" I was expecting to run my optimization by this criteria ( http://nwchemgit.github.io/index.php/DRIVER ):
GMAX 0.0045d0
GRMS 0.0030d0
XMAX 0.0054d0
XRMS 0.0036d0
but reading the output of my calculations I found:
maximum gradient threshold (gmax) = 0.004500
rms gradient threshold (grms) = 0.003000
maximum cartesian step threshold (xmax) = 0.018000
rms cartesian step threshold (xrms) = 0.012000
that is the default criteria *10. I also checked that the geometry optimization task used the last parameters.
Someone knows how can I fix it? (Anyway, using the keywords for each parameters it works well).
Best Regards
Ale
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