/usr/share/psi4/samples/cdomp2-2/input.dat is in psi4-data 1:1.1-5.
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 | #! OMP2 cc-pVDZ energy for the NO molecule.
molecule {
0 2
N
O 1 1.158
}
set {
basis cc-pvdz
guess sad
reference uhf
freeze_core true
scf_type cd
mp2_type cd
}
energy('omp2')
|