Lindqvist -- a blog about Linux and Science. Mostly.

Lindqvist - a blog about Linux and Science. Mostly.

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Showing posts with label constrained. Show all posts
Showing posts with label constrained. Show all posts
05 September 2013

511. When nwchem PES scans fail to constrain -- autoz failure

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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...
28 August 2013

503. (relaxed) PES scanning in Nwchem revisited.

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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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