I tried using fragments to build the radical in Gaussview by assigning the specific atom a charge of -1 and a multiplicity of 2, but it disappeared during optimization and turned into a bond. I want to use gaussian to calculate the energy of a radical species to decide if it is stable, but I don't know the correct way to build it.
Dear David,
You should draw the whole structure minus hydrogen, where the radical should be placed. The charge should be 0.
If you can not succeed with Gaussview, you may use ArgusLab (down free load program).
Hoping this will be helpful,
Rafik
Thanks for the reply! Do you have to do anything to add the radical, or does Gaussian assume that it is there?
Once you have done what Dr. Karaman instructed, just be sure to select the proper charge and spin state in GaussView; as you probably know, it is in the method tab of job submission.
I think this PDF file will help you
https://www.d.umn.edu/~psiders/courses/chem5650/gaussviewtutorial/BochicchioGaussianTrain2009.pdf
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