/usr/share/psi4/samples/mp2-property/input.dat is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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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 | #! MP2 cc-pvDZ properties for Nitrogen oxide
molecule nos {
O 0 0 0
N 0 0 1.18
N 0 0 2.21
#symmetry c1
}
set {
basis cc-pvdz
e_convergence 10
}
nos.update_geometry()
nos.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']
mp2_e, mp2_wfn = prop('MP2', properties = props, return_wfn=True)
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