| 9:29:34 AM PST - Thu, Feb 1st 2018 |
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Hello,
I am having a similar problem with tin copper molecules. The structure is the result of a global optimization and should thus be the global minimum. However the analytic frequency calculation yield negative values, while the numeric calculation results in positive values. I further tried to adopt your values for Sn and Cu, however even with this grid the structure displays negative frequency values.
Should I use an even bigger grid?
Is the result of the numerical frequency calculation "trusthworthy"?
What does the numerical frequency calculation do different than the analytical one?
Does the numerical calculation use a different grid?
best wishes
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