input.dat

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

#molecule h2o {
#    O   0.000000000000  -0.143225816552   0.000000000000
#    H   1.638036840407   1.136548822547  -0.000000000000
#    H  -1.638036840407   1.136548822547  -0.000000000000
#    units bohr
#    symmetry c1
#    no_reorient
#    nocom
#}

#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
#symmetry c1
#}

#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
#no_reorient
#no_com
#symmetry c1
#}

molecule h2o2 {
O       0.0000000000        1.3192641900       -0.0952542913
O      -0.0000000000       -1.3192641900       -0.0952542913
H       1.6464858700        1.6841036400        0.7620343300
H      -1.6464858700       -1.6841036400        0.7620343300
symmetry c1
units bohr
noreorient
no_com
}

set {
  basis sto-6g
  freeze_core false
  dertype none
  e_convergence 13
  r_convergence 13
  r_convergence 13
}

gradient('mp2')