Lindqvist - a blog about Linux and Science. Mostly.
Pages
(Move to ...)
Home
Computational Chemistry Software
Chemistry
Wine
Kernel
Misc. Linux
OS X/Windows
whoami
▼
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
›
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.
›
Update 2: The coordinates are actually gradients, and so aren't terribly informative to a casual user like myself. See this post for how...
›
Home
View web version