Geometry/gradient orientation

From NWChem

Viewed 487 times, With a total of 1 Posts
Jump to: navigation, search

Just Got Here
Threads 1
Posts 1
Hi,

What is the orientation of the final geometry and gradient for any NWChem calculation, how is it translated and rotated from the input geometry, and is it possible to display the final geometry and gradient on the original axes set (which is the default representation in Gaussian 09)?

I require the gradient to be represented corresponding to the orientation of the input geometry, since I am trying to use it for further calculations. I assume that this would be possible using the 'noautosym' keyword, but that would not be as desirable, since it would slow down calculations.

Is this possible? And if not, is there some way to transform it back?
Edited On 10:34:36 AM PDT - Sun, Jun 12th 2016 by Cgr

Clicked A Few Times
Threads 7
Posts 18
You can see more in details of printing the desired option in document/dplot or document/dft/keyword.

Ex. for printing final optimized geometry, you should add "xyz" keyword into dplot block, says
dplot
xyz
end

Rangsiman


Forum >> NWChem's corner >> General Topics



Who's here now Members 0 Guests 0 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC