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Tagged with self-consistent-field potential-energy-surface
2 questions
5
votes
1
answer
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Using Hindered Rotor Scans With Different Convergence Criteria from Gaussian
I am having trouble with a difficult convergence in Gaussian16. I am running two separate PES scans for hindered rotors in my molecule that will eventually be used in subsequent rate calculations. I ...
11
votes
2
answers
206
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Which SCF energy to use to plot PES after calculations with SMD?
I have a series of molecules calculated (DFT PBE0-D3/def2-TZVP performed in Q-Chem) and I'm ready to plot PES (Potential Energy Surface). I had to increase the grid to get rid of small imaginary ...