| 9:30:36 AM PST - Wed, Dec 16th 2015 |
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Thank you for your support.
I tightened the thresholds and halved the time step and no noticeable change occurred. I will also consider using CDFT for the initial state to get more physically meaningful results.
However, the basis set convergence problem still persists; i managed to run the simulations with diffuse Dunning basis sets all the way up to aug-cc-pV6Z, but i keep getting larger oscillation periods with bigger basis sets:
H2.png
So, the question is what is the best way to estimate the oscillation frequency in a situation like this?
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