/usr/share/psi4/samples/opt3/input.dat is in psi4-data 1:1.1-5.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 | from __future__ import print_function
#! SCF cc-pVDZ geometry optimzation, with Z-matrix input
# This value is from a tightly converged QChem run
molecule h2o {
O
H 1 1.0
H 1 1.0 2 104.5
}
set {
diis false
basis cc-pvdz
e_convergence 10
d_convergence 10
g_convergence gau_tight
scf_type pk
}
thisenergy = optimize('scf')
print(h2o.nuclear_repulsion_energy())
print(thisenergy)
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