Hi everyone,
In my QM/MM studies earlier I have used PM3-PDDG method to do minimization followed by equilibrium and production.
Then I realized by system is giving very high energy barrier, so I am planning to shift to SCC-DFT method.
I want to know that I know that can I use the restart file from PM3-PDDG method and use go ahead with production run with SCC-DFT or I need to start from minimization with SCC-DFT method.
Thanking you,
AT
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Received on Wed Sep 07 2016 - 14:30:02 PDT
