/usr/share/psi4/samples/opt6/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 | #! Various constrained energy minimizations of HOOH with cc-pvdz RHF
#! Internal-coordinate constraints in internal-coordinate optimizations.
OH_frozen_stre_rhf = -150.78104113 #TEST
OOH_frozen_bend_rhf = -150.78628057 #TEST
HOOH_frozen_dihedral_rhf = -150.78667424 #TEST
set {
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')
compare_values(OH_frozen_stre_rhf , thisenergy, 7, "Int. Coord. RHF opt of HOOH with O-H frozen, energy") #TEST
# 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')
compare_values(OOH_frozen_bend_rhf , thisenergy, 7, "Int. Coord. RHF opt of HOOH with O-O-H frozen, energy") #TEST
# 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')
compare_values(HOOH_frozen_dihedral_rhf , thisenergy, 7, "Int. Coord. RHF opt of HOOH with H-O-O-H frozen, energy") #TEST
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