/usr/share/psi/samples/ocepa-grad1/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 | #! OCEPA cc-pVDZ gradient for the H2O molecule.
ref.set(ref_vals)
memory 250 mb
molecule h2o {
0 1
o
h 1 0.958
h 1 0.958 2 104.4776
}
set {
basis cc-pvdz
}
gradient('ocepa')
|