File: h2o7.nw

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nwchem 7.3.1-1
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start cluster8e

memory 1200 Mb noverify

#scratch_dir /scratch
#permanent_dir /scratch

print high

geometry
  O   1.215 0.624 2.639
  H   1.229 1.615 2.508
  H   0.364 0.360 3.094
  O   2.382 -1.764 1.436
  H   2.086 -1.833 0.483
  H   1.953 -0.967 1.861
  O   -2.809 -1.320 -1.524
  H   -2.687 -1.139 -2.500
  H   -2.625 -0.486 -1.004
  O   0.846 1.015 -1.428
  H   1.740 0.624 -1.208
  H   0.391 0.444 -2.112
  O   -1.399 0.623 3.523
  H   -2.161 0.094 3.147
  H   -1.634 1.595 3.518
  O   1.469 -2.254 -1.184
  H   0.605 -2.509 -0.749
  H   1.556 -2.733 -2.058
  O   -1.137 3.033 0.493
  H   -1.894 2.475 0.151
  H   -0.268 2.601 0.249
end

basis spherical
  O library aug-cc-pvdz
  H library aug-cc-pvdz
end

mp2
  freeze core atomic
end
set int:acc_std double 1d-11

task mp2 gradient