/usr/share/psi/samples/opt6/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 | #! Various constrained energy minimizations of HOOH with cc-pvdz RHF
memory 250 mb
OH_frozen_stre_rhf = -150.78104113 # TEST
OOH_frozen_bend_rhf = -150.78628057 # TEST
HOOH_frozen_dihedral_rhf = -150.78667424 # TEST
set globals {
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')
# 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')
# 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')
|