CCSD gradients

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Gets Around
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in the directory nwchem-6.6/QA/tests/tce_gradients run:
>grep step h2o_ccsd.out

 Finite difference step  1.00000D-02
 step     1 energy         -75.01249910
 step    -1 energy         -75.01184346
 step     2 energy         -75.01160864
 step    -2 energy         -75.01279302
 step     3 energy         -75.01082691
 step    -3 energy         -75.01356776

TCE gradient implemented by numerical differentiation.

Best Vladimir

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