/usr/share/psi4/samples/opt7/test.in is in psi4-data 1:1.1-5.
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 | #! Various constrained energy minimizations of HOOH with cc-pvdz RHF.
#! For "fixed" coordinates, the final value 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 {
diis false
basis cc-pvdz
g_convergence gau_tight
}
# 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 {
fixed_distance = ("
1 2 0.950
3 4 0.950
")
}
thisenergy = optimize('scf')
compare_values(OH_950_stre , thisenergy, 6, "Int. Coord. RHF opt of HOOH with O-H fixed to 0.95, energy") #TEST
# 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 {
fixed_distance = (" ")
fixed_bend = ("
1 2 3 105.0
2 3 4 105.0
")
}
thisenergy = optimize('scf')
compare_values(OOH_105_bend , thisenergy, 6, "Int. Coord. RHF opt of HOOH with O-O-H fixed to 105, energy") #TEST
# 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 {
fixed_bend = (" ")
fixed_dihedral = ("
1 2 3 4 120.0
")
}
thisenergy = optimize('scf')
compare_values(HOOH_120_dihedral , thisenergy, 6, "Int. Coord. RHF opt of HOOH with H-O-O-H fixed to 120, energy") #TEST
|