# CCSD(T) Opt stops at Step 0

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 Mdsimulationgroup Member Profile Send PM
 Clicked A Few Times Threads 19 Posts 26
 12:23:10 PM PST - Mon, Dec 17th 2018 Hello, I'm attempting to run a CCSD(T) optimization using the CCSD module. The calculation runs for a bit and stops at Step 0. It looks like the finite difference isn't converging. Running grep on the output for "step": '''''''''''''''''''''''''''''''''' ```maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 maximum step size to saddle (sadstp) = 0.100000 maximum number of steps (nptopt) = 50 Finite difference step 1.00000D-02 step 1 energy -434.66969586 step -1 energy -434.66960800 step 2 energy -434.66970697 step -2 energy -434.66959920 step 3 energy -434.66967658 step -3 energy -434.66962429 step 4 energy -434.66961203 step -4 energy -434.66968062 step 5 energy -434.66973786 step -5 energy -434.66954381 step 6 energy -434.66969666 step -6 energy -434.66958712 step 7 energy -434.66969982 step -7 energy -434.66958580 step 8 energy -434.66973715 step -8 energy -434.66955906 step 9 energy -434.66970317 step -9 energy -434.66959130 step 10 energy -434.66966977 step -10 energy -434.66964813 step 11 energy -434.66974296 step -11 energy -434.66954639 step 12 energy -434.66964710 step -12 energy -434.66963193 step 13 energy -434.66974047 step -13 energy -434.66952088 step 14 energy -434.66957137 step -14 energy -434.66973638 step 15 energy -434.66967561 step -15 energy -434.66962876 step 16 energy -434.66972858 step -16 energy -434.66951749 step 17 energy -434.66969961 step -17 energy -434.66960771 step 18 energy -434.66963817 step -18 energy -434.66966783 step 19 energy -434.66967295 step -19 energy -434.66964839 step 20 energy -434.66960694 step -20 energy -434.66964127 ``` ''''''''''''''''''''''''''''''''''''''''''' What would be causing the calculation to not move to the next optimization step? Thanks, Stacey

 Mdsimulationgroup Member Profile Send PM
 Clicked A Few Times Threads 19 Posts 26
 12:12:51 PM PST - Tue, Dec 18th 2018 Figured it out....it was failing since the SCF was not converging.

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