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Hello, I am trying to use the hindered rotor approximation for
frequency calculations on benzyl radicals such as styrene radicals. I am using Gaussian 98 with G3//B3LYP
level of theory. When using the
command freq=hindrot after geometry optimization is
complete, Gaussian crashes with the error message “problem with the
number of degrees of freedom”.
If I replace the radical with a hydrogen (e.g.
toluene or styrene) I have no problems completing the calculations.
Does anyone have any suggestions/experience with this?
Thanks much |