|Posted on Thursday, May 08, 2008 - 12:54 pm: |
How can you put dummy atoms in a structure?
Post Number: 39
|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.
|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.)