| 2:22:32 PM PDT - Mon, Oct 28th 2019 |
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Is the SCF not converging for the initial geometry? Or if the SCF converges, but the geometry optimizations are not converging, are the energies fluctuating? Or is the energy monotonically decreasing, but the calculation is just very slow? These scenarios would each lead to different suggestions.
Also, how many atoms are you looking at and what level of theory do you need? Perhaps open-shell DFT is just too expensive a method to use for your system. The frequency calculations will take much more time than the geometry optimization... Maybe you can optimize the geometry and calculate vibrational frequencies using molecular mechanics, semiempirical methods, or restricted open-shell DFT, and then do a single-point electronic energy evaluation using open-shell DFT?
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