#! Various constrained energy minimizations of HOOH with cc-pvdz RHF

memory 250 mb

OH_frozen_stre_rhf       = -150.78104113  # TEST
OOH_frozen_bend_rhf      = -150.78628057  # TEST
HOOH_frozen_dihedral_rhf = -150.78667424  # TEST

set globals {
  diis false
  basis cc-pvdz
}

# Constrained minimization with O-H bonds frozen.
molecule {
  H
  O 1 0.90
  O 2 1.40 1 100.0 
  H 3 0.90 2 100.0 1 115.0
}

set optking {
  frozen_distance = ("
    1  2
    3  4
  ")
}
thisenergy = optimize('scf')

# Constrained minimization with O-O-H angles frozen.
molecule {
  H
  O 1 0.90
  O 2 1.40 1 100.0
  H 3 0.90 2 100.0 1 115.0
}

set optking {
  frozen_distance = ""  # here, it's been previous used, so must be blanked
  frozen_bend = ("
    1 2 3
    2 3 4
  ")
}
thisenergy = optimize('scf')

# Constrained minimization with H-O-O-H dihedral frozen.
molecule {
  H
  O 1 0.90
  O 2 1.40 1 100.0
  H 3 0.90 2 100.0 1 115.0
}

set optking {
  frozen_distance = ""   # here, it's been previous used, so must be blanked
  frozen_bend =     ""
  frozen_dihedral = ("
    1 2 3 4
  ")
}
thisenergy = optimize('scf')

