| 11:43:45 AM PDT - Thu, May 8th 2014 |
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Manual doesn't specify the number of ONIOM optimization iterations
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Dear Huub,
Thank you very much. I tried several versions until I found myself the same solution. I am trying to get you by phone but without any success. There is another problem in ONIOM of NwChem. Manual doesn't
specify the number of ONIOM optimization iterations. Default this number it seems to be equal to 20.
Usually a serious problem doesn't get fully optimized during only 20 iterations. At least this is happening always to my jobs. On the other hand, restarting ONIOM problems lead usually to a lower level of optimization step. In this way is quite difficult if not impossible to get the final geometry optimization point. Please, let me know how I can increase the number of geometry optimization steps in Oniom or how I can specify a certain number of geometry optimization steps so one can get a system geometry optimization in one run.
Thank you very much in advance,
Tudor
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