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#! Various constrained energy minimizations of HOOH with cc-pvdz RHF.
#! Cartesian-coordinate constrained optimizations of HOOH in internals.

set { basis cc-pvdz }

# Freeze H xyz in HOOH.
molecule {
  H  0.90  0.80  0.5
  O  0.00  0.70  0.0
  O  0.00 -0.70  0.0
  H -0.90 -0.80  0.5
  no_com
  no_reorient
}

freeze_list = """
 1 xyz 
 4 xyz 
"""

set optking frozen_cartesian $freeze_list
thisenergy = optimize('scf')

# Freeze O xyz in HOOH.
molecule {
  H  0.90  0.80  0.5
  O  0.00  0.70  0.0
  O  0.00 -0.70  0.0
  H -0.90 -0.80  0.5
  no_com
  no_reorient
}

freeze_list = """
 2 xyz 
 3 xyz 
"""
set optking frozen_cartesian $freeze_list
thisenergy = optimize('scf')