Dear Daniel
Did you try to restart with DIAGONALISATION and ADDED_MOS using a wavefunction restart file from a well-converged OT run?
Best regards
Matthias
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Hi Daniel
If your preceding OT run converged properly (tightly), the restart with diagonalisation should converge immediately or after a few steps, otherwise something is wrong.
There are some issues in your input which I would change without claiming that this will solve your problem. I would
1) use a smaller EPS_DEFAULT, e.g. at least 1.0E-12 (smaller is also fine), 1.0E-10 is not tight enough
2) drop the *_CUTOFF values in the &XC section unless you have a good reason to set some of these values explicitly
3) drop the smoothing unless you have any good reason to use it (e.g. with BLYP), since you are using with 700Ry a rather high cutoff anyway
4) use diagonalisation with direct_p_mixing and a mixing alpha of about 0.1 for restart, if that does not converge immediately or at least within a few SCF steps starting from a converged OT run, then most likely something else is wrong and it is unlikely that any other mixing method will work better and solve the problem
I understood that you are dealing with a condensed phase system. If yes, did you check that the QZV3P basis sets you are using are suited for that setup?
Hi Daniel
did you check if other basis sets like DZVP-MOLOPT-SR cause the same behaviour?
Hi Daniel
I am afraid that you will have to provide your full input and output (OT run and DIAG restart), if you want to get further hints from the forum.
Matthias