/usr/share/psi4/samples/scf-hess1/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 | #! RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.
molecule {
units bohr
nocom
noreorient
O 0.134467872279 0.000255539126 0.000000000000
H -1.069804624577 1.430455315728 -0.000000000000
H -1.064298089419 -1.434510907104 -0.000000000000
}
set {
puream false
df_scf_guess false
scf_type pk
guess sad
basis sto-3g
d_convergence 10
}
psi4_hess = hessian('scf')
# Clean out scratch files and go again with cc-pVDZ
psi4.clean()
set {
puream true
basis cc-pvdz
}
psi4_hess = hessian('scf')
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