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  1. # sapt calculation, SAPT0
  2. # setting available memory to 90 GB
  3. memory 90 GB
  4.  
  5. molecule mol {
  6. 0 1
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  43. C -3.64040809873194 3.58115108157622 2.13368606998844
  44. C -4.06232006497989 2.28029134233834 1.51936170122960
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  57. C -8.77572079711454 1.52758806525882 2.03844723126672
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  130. --
  131. 0 1
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  250. H -5.95903934812874 -6.35365761252020 2.79561757679430
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  253. H -7.06116471252831 -8.30151089714525 2.19904487698956
  254. H -7.82913124957351 -7.72119136730179 0.71866738567466
  255. units angstrom
  256. }
  257.  
  258. set {
  259. basis jun-cc-pVDZ
  260. scf_type DF
  261. freeze_core True
  262. }
  263. energy('sapt0')
  264.  
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