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#! Multi-fragment opt of C2h methane dimer with user-combined reference points.
OPT_ENERGY = -80.7431166  #TEST

memory 1 gb

molecule mol {
   units Angstrom
   0 1
   C          0.00000    -1.459161     0.000000
   H          0.00000    -2.548284     0.000000
   H         -0.51306    -1.094685    -0.888551
   H         -0.51306    -1.094685     0.888551
   H          1.02634    -1.094868     0.000000
   --
   0 1
   C          0.00000     1.459161     0.000000
   H          0.00000     2.548284     0.000000
   H          0.51306     1.094685    -0.888551
   H          0.51306     1.094685     0.888551
   H         -1.02634     1.094868     0.000000
  symmetry c1
}

set basis aug-cc-pVDZ

set optking {
  frag_mode multi
  frag_ref_atoms = [
    [ [2,3,4,5],  [3], [4]],
    [ [7,8,9,10], [9], [8]]
  ]
}

thisenergy = optimize('mp2')
compare_values(OPT_ENERGY, thisenergy, 6, "aug-cc-pVDZ MP2 CH4 Dimer Energy")  #TEST