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Diffcult convergence of CI optimization

Panwang Zhou

Dear all,

Recently I encounter a strange problem relating to the convergence of CI optimization. Firstly, I used shift0=1D-3 and shift=1D-4 to optimize the CI geometry, after several hundreds cycles, the optimization did not converge. Then I reduce the shift0=1D-2 and shift=1D-3, and set the TRMAX=5.0E-02 DXMAX=3.0E-02, now the enerey has become a constant for several cycles and the delta energy has achieved the desired value, however, the optimization still do not converge. I have attached the output file and could you please point out the problem, thanks.

Best Regards

Panwang Zhou

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