input.dat

# PYTHONPATH must include directory above plugin directory.
#     Define either externally or here, then import plugin.
sys.path.insert(0, './..')
import ugacc

#molecule {
#0 1
#    O         0.000000000000     0.000000000000    -0.116529192243
#    H        -0.000000000000     1.344767972762     0.924701422022
#    H        -0.000000000000    -1.344767972762     0.924701422022
#no_reorient
#no_com
#units bohr
#}

#molecule water{
#O
#H 1 1.1
#H 1 1.1 2 104
#
#symmetry c1
#}

molecule {
O 0.000000000000000   0.000000000000000   0.143225857166674
H 0.000000000000000  -1.638037301628121  -1.136549142277225
H 0.000000000000000   1.638037301628121  -1.136549142277225
symmetry c1
units bohr
}

#molecule h2o2 {
# O     -0.028962160801    -0.694396279686    -0.049338350190
# O      0.028962160801     0.694396279686    -0.049338350190
# H      0.350498145881    -0.910645626300     0.783035421467
# H     -0.350498145881     0.910645626300     0.783035421467
#noreorient
#symmetry c1
#}

set {
  basis sto-3g
  freeze_core false
  r_convergence 1e-13
  d_convergence 1e-13
  e_convergence 1e-13
  diis false
  dertype first
  maxiter 500
  myhand left 
  my_omega 0.077357
  omega [589, nm]
  gauge length
  ooc = true
}

energy('ugacc', wfn='ccsd(t)')
#energy('ccsd(t)')
#properties('ccsd', properties=['rotation'])