/usr/share/psi4/samples/opt9/input.dat is in psi4-data 1:1.1-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 | #! 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')
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