Actually, I am submitting the job into the Polyrate 8.0 software for my reactants and products to calculate the rate coefficients for a particular reaction.
But, in the output, I am getting some non-zero imaginary frequencies. In principle, for reactants and products, there should not be any negative frequency(NImag=0). I have made sure that my inputs are correct including the Z-matrix too for the reactants and products.
I am unable to understand as to why this is happening. Can somebody please help me with this?
I am also attaching the i/p files for your reference.
The files "r1.dat" and "r1.71" are the i/p files for Polyrate. And, the file "esp.fu82" is the Gaussian o/p file from the Polyrate software.
You got negative frequency due to your input geometry. You first optimize the geometry then calculate frequency from the optimize geometry. If you still see the same problem, then visualize the -ive frequency and move the atoms according to that vibration mode and optimize the geometry again then calculate frequency from the optimize geometry.
I have done this also.
But still I am stuck with those negative frequencies. Can you please help me out with this problem?
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