Another update: My jobs have run long enough now that I can confirm that using your own z matrix still does not constrain the bond lengths ...
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Showing posts with label constrained. Show all posts
Showing posts with label constrained. Show all posts
503. (relaxed) PES scanning in Nwchem revisited.
Update 2: The coordinates are actually gradients, and so aren't terribly informative to a casual user like myself. See this post for how...
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