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Showing posts with label
zmatrix
.
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Showing posts with label
zmatrix
.
Show all posts
05 September 2013
512. Briefly: zmatrices in nwchem -- methanol
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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 ...
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...
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