/usr/share/psi4/samples/opt8/input.dat 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 | #! Various constrained energy minimizations of HOOH with cc-pvdz RHF.
#! Cartesian-coordinate constrained optimizations of HOOH in Cartesians.
set {
basis cc-pvdz
opt_coordinates cartesian
}
# 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')
# Full optimization
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 = ""
set optking frozen_cartesian $freeze_list
thisenergy = optimize('scf')
|