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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 | #! CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!)
molecule no3 {
-1 3
O 0.000000000000 0.000000000000 1.352965563729
N 0.000000000000 0.000000000000 0.099633131563
O -0.000000000000 1.006816424330 -0.720095709717
O 0.000000000000 -1.006816424330 -0.720095709717
}
set {
reference rohf
basis 6-31G*
e_convergence 10
frozen_docc [3, 0, 0, 2]
restricted_docc [4, 1, 1, 1]
active [3, 0, 2, 3]
mcscf_diis_start 7
mcscf_diis_max_vecs 4
avg_states [0, 1]
num_roots 2
mcscf_type df
mcscf_r_convergence 1.e-4
mcscf_e_convergence 1.e-5
ci_maxiter 24
h0_blocksize 1000
}
no3.update_geometry()
no3.print_out()
props = ['DIPOLE', 'QUADRUPOLE', 'MULLIKEN_CHARGES', 'LOWDIN_CHARGES',
'WIBERG_LOWDIN_INDICES', 'MAYER_INDICES', 'MAYER_INDICES',
'MO_EXTENTS', 'GRID_FIELD', 'GRID_ESP', 'ESP_AT_NUCLEI',
'MULTIPOLE(3)', 'NO_OCCUPATIONS',
'TRANSITION_DIPOLE', 'TRANSITION_QUADRUPOLE']
fci_energy = prop('FCI', properties=props)
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