| 10:35:20 AM PDT - Sun, Sep 6th 2015 |
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I am having trouble running several molecules at the HF level using cc-pVTZ basis set. The HF level using cc-pVDZ basis set is running just fine, and I use those results as the starting point for the cc-pVTZ calculations but the SCF won't converge at 200 iterations. Now, I was able to take the results from the cc-pVDZ basis set calculation as a starting point for a DFT calculation with cc-pVTZ basis set, and that ran just fine.
I have tried using the stepper algorithm, turning off the symmetry and automatic Z-matrix, disabling the Newton-Raphson until the maximum value of the orbital gradient (twice the largest off-diagonal Fock matrix element) is less than 0.01 and 0.001, and level shifting by 0.2 and level shifting by 0.2 only until the maximum element of the gradient falls below 0.001. All to no avail.
If there are any suggestions, that do not include increasing the SCF max iterations, it would be much appreciated.
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