I have performed a transition state calculation. I am successful in optimizing it in gaussian at 6-31G(d,p). i tried to optimize it at 6-31+G(d,p) but it failed. what do you suggest should be changes made and what factors should be considered?
Arup Sarkar
No change is needed in the optimized transition state. Also since you already optimized the geometry, no need to re-optimize with a larger basis set. Better you run a single point on that optimized geometry with a larger basis set to get the correct energy.
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Muhammad Yasir Mehboob
Try to use 6-31G+(d), or 6-31G++(d,p) basis set. But I highly recommend you to use 6-31G++(d,p) for better results.
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Diship Srivastava
U can use this https://docs.computecanada.ca/wiki/Gaussian_error_messages
to determine cause of error.
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