WebMO Support Forum: Dummy atoms

	Recent news WebMO 8.0 is now available for free download! WebMO 8.0 Pro and Enterprise have a variety of additional features and is available for purchase. WebMO can now be installed on Windows, Mac, and Unix servers!
September 7, 2010

Dummy atoms Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » Running WebMO Jobs » Build Molecule » Dummy atoms

« Previous Next »

Author

Message

Will Kennerly
Unregistered guest

Posted on Thursday, May 08, 2008 - 12:54 pm:

How can you put dummy atoms in a structure?

JR Schmidt
Moderator
Username: Schmidt

Post Number: 39
Registered: 11-2006

Posted on Thursday, May 08, 2008 - 12:59 pm:

WebMO does not currently support dummy atoms through the graphical editor. This is mainly because there is no convenient (graphical) way to make use of dummy atoms.

It is possible to add dummy atoms manually into the input file using the 'Preview Input File' option on the Job Options page, and manually editing the z-matrix.

Will Kennerly
Unregistered guest

Posted on Thursday, May 08, 2008 - 3:08 pm:

OK: I'm using dummy atoms to calculate NICS parameters (quantifying aromaticity) with Gaussian's NMR calculations.

For anyone else reading this, in the graphical editor just add a He atom where you want the dummy atom to be, then in the "preview input file" screen mentioned by JR Schmidt, change "He" to "Bq". You can tune the Z matrix lengths and angles as well. (This is awkward in the graphical editor.)

Administration