And another update: I can now confirm that using your own z matrix still does not constrain the geometry during a PES scan, which was the o...
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Showing posts with label zmatrix. Show all posts
Showing posts with label zmatrix. Show all posts
511. When nwchem PES scans fail to constrain -- autoz failure
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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