/usr/share/psi4/samples/mp2-property/test.in is in psi4-data 1:1.1-5.
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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 | #! 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()
compare_values(63.696959614277581, nos.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
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)
compare_values(psi4.get_variable('CURRENT ENERGY'), -184.1840201594929454, 6, "MP2 Energy") #TEST
compare_values(psi4.get_variable('MP2 DIPOLE X'), 0.000000000000, 4, "MP2 DIPOLE X") #TEST
compare_values(psi4.get_variable('MP2 DIPOLE Y'), 0.000000000000, 4, "MP2 DIPOLE Y") #TEST
compare_values(psi4.get_variable('MP2 DIPOLE Z'), 0.234000203994, 4, "MP2 DIPOLE Z") #TEST
compare_values(psi4.get_variable('MP2 QUADRUPOLE XX'), -14.731131601691, 4, "MP2 QUADRUPOLE XX") #TEST
compare_values(psi4.get_variable('MP2 QUADRUPOLE YY'), -14.731131601691, 4, "MP2 QUADRUPOLE YY") #TEST
compare_values(psi4.get_variable('MP2 QUADRUPOLE ZZ'), -19.287283345539, 4, "MP2 QUADRUPOLE ZZ") #TEST
compare_values(psi4.get_variable('MP2 QUADRUPOLE XY'), 0.000000000000, 4, "MP2 QUADRUPOLE XY") #TEST
compare_values(psi4.get_variable('MP2 QUADRUPOLE XZ'), 0.000000000000, 4, "MP2 QUADRUPOLE XZ") #TEST
compare_values(psi4.get_variable('MP2 QUADRUPOLE YZ'), 0.000000000000, 4, "MP2 QUADRUPOLE YZ") #TEST
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