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 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 true
  r_convergence 1e-13
  d_convergence 1e-13
  e_convergence 1e-13
  diis true
  maxiter 500
  dertype first
  myhand left 
  my_omega 0.01
}
energy('ugacc')