/usr/share/psi/samples/opt3/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 | #! SCF cc-pVDZ geometry optimzation, with Z-matrix input
memory 250 mb
# This value is from a tightly converged QChem run
molecule h2o {
O
H 1 1.0
H 1 1.0 2 104.5
}
set globals {
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
|