/usr/share/psi/samples/dfmp2-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 18 19 20 21 22 23 | #! DF-MP2 cc-pVDZ gradients for the H2O molecule.
ref.set(ref_vals)
memory 256 mb
molecule h2o {
0 1
o
h 1 0.958
h 1 0.958 2 104.4776
symmetry c1
}
set {
basis cc-pvdz
df_basis_scf cc-pvdz-jkfit
df_basis_cc cc-pvdz-ri
guess sad
scf_type df
orb_opt false
}
gradient('df-omp2')
|