Techmint Blog: PES

PES

Showing posts with label PES. Show all posts

572. autorotate/superimpose python script

If you want to calculate reaction coordinates between two structures you need to make sure that the structures haven't been rotated or t...

There are a few reasons to like gaussian, and many reasons not to. Gaussian is fast, and their whitepapers are great resources for learning...

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...

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 ...

Another update: It now dumps the energies in a file, energies.dat, as well. Update: some programmes, like ecce, are more picky about the xyz...

Update 2: The coordinates are actually gradients, and so aren't terribly informative to a casual user like myself. See this post for how...