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12:24 AM
posted on November 25, 2021 by phelanyu

Hello, Can someone offer pointers on how to restart finite difference frequency jobs? I’m running some moderately-sized EOM-CC frequency calculations w/ numerical 2nd derivatives, and I assume there’s some combination of options and scratch files that will let QChem resume from the single point energies and 1st order gradients calculated by a previous FD job? Thanks! Phelan

 

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