I am new to Avogadro, I believe the software is capable of creating the whole structure if just provided with the symmetry atoms and assigning the symmetry of the molecule. The output can be seen in the MacMolplt. I tried doing it but did not get any success, I would appreciate any help, to walk me through the steps. I am trying to model Ni(COD)2.
Thank you for the reply, I am interested in the Ni(COD)2, it would be great to get an input generated based on the symmetry in Avogadro/ 2 which I can use further to feed to GAMESS and get a model output. I would really appreciate the help.
Dr. Hutchison,
Thank you for the file. I have a question, what we doing here is creating a cartesian coordinate file for the reduced structure of Ni(COD)2, why cannot we obtain similar results with the normal structure?
I am trying to reproduce the same results from this paper.
I’m not quite sure what you mean. The link I provided is to coordinates of a symmetric \ce{Ni(COD)2} structure. I don’t know what you mean by to “normal” or “reduced.” There are multiple possible meanings to those words.