Hello, I am very new user of Gaussian. I started the optimization of the connected two amino acids. Calculation was finished, and I would like to get the optimized structure. How can I know success of optimization? and get the optimized structure?
Please, advice me.
Thank you.
B.M.
Gaussian and any other QM software finishes optimization after it reaches a certain convergnce threshold in the self-consistent scheme. If using stadard g09 values, they are maximum and rms foce with respect to the previous step and maximum and rms displacement with respect to the previous step. As soon as they are lower then defined values gaussian claims to find the optimized structure by outputing: "Optimization completed. -- Stationary point found."
The geometry of the optimized system is printed next after this message. You can also easily visualize it (as well as all the steps of the optimizaion) in any QM visualization software, like molden avogadro and so on.
Mind, however, that this geometry is not necessarily a potential energy surface minimum - in order to find if it is, you should do frequency calculations on the optmized geometry (keyword "freq" in gaussian input).
MMrs/MMiss/Mmr. BT,
Via the number of negative frequencies (it should be 0).
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