/usr/share/psi4/samples/scf-bs/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 | #! UHF and broken-symmetry UHF energy for molecular hydrogen.
molecule h2 {
0 1
H
H 1 3.0
symmetry c1
}
set reference uhf
set e_convergence 12
set basis cc-pvdz
thisSCF = energy('scf')
set guess_mix true
thisBSSCF = energy('scf')
|