jochen at unc.edu
Fri Apr 26 19:12:32 BST 2002
Could someone please explain to me how to use the INACTIVE keyword to
I am trying to perform a optimization in z-matrix coordinates using a
statement. Some of the "constants" in the z-matrix have to be
recalculated every iteration through the loop, so I cannot numerical
values in the geoetry specification. Moreover making them variables
they would be linearly dependent upon other variables.
Ok, so I thought I make them variables, recalculate them whenever
necessary, but tell opt not to treat them as constants. The manual
tells me to use inactive -- it doesn't say how to use it, though. So
I have put statements like
anywhere in the input I could think of, but either it is an illegal
command, my geometry specification is invalid, or it is simply ignored
(depending on the spot I put it).
It would be great if someone could shed some light on that...
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