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file 1, Ö»×öHF
     {hf;wf,62,2,2;start,2103.2;orbital,3201.2}
     Ehf(k)=energy


file 2£¬ HF+ccsd(t)
     {hf;wf,62,2,2;start,2103.2;orbital,3301.2}
    Ehf(k)=energy
     {uccsd(t)}
     Eccsdpt(k)=energy
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