/usr/share/psi/samples/opt7/input.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 | #! Various constrained energy minimizations of HOOH with cc-pvdz RHF.
#! For the "frozen" bonds, angles and dihedrals, these coordinates are
#! constrained to remain at their initial values. For "fixed" bonds,
#! angles, or dihedrals, the equilibrium (final) value of the coordinate
#! is provided by the user.
# Minimized energy with OH bonds at 0.950 Angstroms. # TEST
OH_950_stre = -150.78666731 # TEST
# Minimized energy with OOH angles at 105.0 degrees. # TEST
OOH_105_bend = -150.78617685 # TEST
# Minimized energy with HOOH torsion at 120.0 degrees. # TEST
HOOH_120_dihedral = -150.78664695 # TEST
set globals {
diis false
basis cc-pvdz
}
# Constrained minimization with O-H bonds frozen from start to 0.950 Angstroms.
molecule {
H
O 1 0.950
O 2 1.400 1 100.0
H 3 0.950 2 100.0 1 115.0
}
set optking {
frozen_distance = ("
1 2
3 4
")
}
thisenergy = optimize('scf')
# Constrained minimization with O-H bonds fixed to reach equilibrium at 0.950 Angstroms.
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 = "" # Need to zero out previously used constraints.
fixed_distance = ("
1 2 0.950
3 4 0.950
")
max_disp_g_convergence 0.0012
}
thisenergy = optimize('scf')
# Constrained minimization with O-O-H bonds frozen from start at 105.0 degrees.
molecule {
H
O 1 0.90
O 2 1.40 1 105.0
H 3 0.90 2 105.0 1 115.0
}
set optking {
fixed_distance = (" ")
frozen_bend = ("
1 2 3
2 3 4
")
}
thisenergy = optimize('scf')
# Constrained minimization with O-O-H angles fixed to reach eq. at 105.0 degrees.
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_bend = ""
fixed_bend = ("
1 2 3 105.0
2 3 4 105.0
")
}
thisenergy = optimize('scf')
# Constrained minimization with H-O-O-H dihedral frozen from start to 120.0 degrees.
molecule {
H
O 1 0.90
O 2 1.40 1 100.0
H 3 0.90 2 100.0 1 120.0
}
set optking {
fixed_bend = ""
frozen_dihedral = ("
1 2 3 4
")
}
thisenergy = optimize('scf')
# Constrained minimization with H-O-O-H dihedral fixed to 120.0 degrees.
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_dihedral = ""
fixed_dihedral = ("
1 2 3 4 120.0
")
}
thisenergy = optimize('scf')
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