/usr/share/psi/samples/dfmp2-grad4/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 gradient for the NO molecule.
ref.set(ref_vals)
memory 256 mb
molecule {
0 2
N
O 1 1.158
symmetry c1
}
set {
basis cc-pvdz
df_basis_scf cc-pvdz-jkfit
df_basis_cc cc-pvdz-ri
scf_type df
guess sad
reference uhf
orb_opt false
freeze_core true
}
gradient('df-omp2')
|