/usr/share/psi4/samples/scf-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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 | #! UFH and B3LYP cc-pVQZ properties for the CH2 molecule.
molecule ch2 {
0 3
c
h 1 b1
h 1 b1 2 a1
b1 = 1.0
a1 = 125.0
}
# Get a reasonable guess, to save some iterations
set globals = {
scf_type pk
basis 6-31G**
e_convergence 8
docc [2, 0, 0, 1]
socc [1, 0, 1, 0]
reference uhf
}
ch2.update_geometry()
compare_values(6.648418918908746, ch2.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(5)', 'NO_OCCUPATIONS']
property('scf', properties=props)
compare_values(psi4.get_variable("CURRENT ENERGY"), -38.91591819679808, 6, "SCF energy") #TEST
compare_values(psi4.get_variable('SCF DIPOLE X'), 0.000000000000, 4, "SCF DIPOLE X") #TEST
compare_values(psi4.get_variable('SCF DIPOLE Y'), 0.000000000000, 4, "SCF DIPOLE Y") #TEST
compare_values(psi4.get_variable('SCF DIPOLE Z'), 0.572697798348, 4, "SCF DIPOLE Z") #TEST
compare_values(psi4.get_variable('SCF QUADRUPOLE XX'), -7.664066833060, 4, "SCF QUADRUPOLE XX") #TEST
compare_values(psi4.get_variable('SCF QUADRUPOLE YY'), -6.097755074075, 4, "SCF QUADRUPOLE YY") #TEST
compare_values(psi4.get_variable('SCF QUADRUPOLE ZZ'), -7.074596012050, 4, "SCF QUADRUPOLE ZZ") #TEST
compare_values(psi4.get_variable('SCF QUADRUPOLE XY'), 0.000000000000, 4, "SCF QUADRUPOLE XY") #TEST
compare_values(psi4.get_variable('SCF QUADRUPOLE XZ'), 0.000000000000, 4, "SCF QUADRUPOLE XZ") #TEST
compare_values(psi4.get_variable('SCF QUADRUPOLE YZ'), 0.000000000000, 4, "SCF QUADRUPOLE YZ") #TEST
property('B3LYP', properties=props)
compare_values(psi4.get_variable('CURRENT ENERGY'), -39.14134740550916, 6, "B3LYP energy") #TEST
compare_values(psi4.get_variable('B3LYP DIPOLE X'), 0.000000000000, 4, "B3LYP DIPOLE X") #TEST
compare_values(psi4.get_variable('B3LYP DIPOLE Y'), -0.000000000000, 4, "B3LYP DIPOLE Y") #TEST
compare_values(psi4.get_variable('B3LYP DIPOLE Z'), 0.641741521158, 4, "B3LYP DIPOLE Z") #TEST
compare_values(psi4.get_variable('B3LYP QUADRUPOLE XX'), -7.616483183211, 4, "B3LYP QUADRUPOLE XX") #TEST
compare_values(psi4.get_variable('B3LYP QUADRUPOLE YY'), -6.005896804551, 4, "B3LYP QUADRUPOLE YY") #TEST
compare_values(psi4.get_variable('B3LYP QUADRUPOLE ZZ'), -7.021817489904, 4, "B3LYP QUADRUPOLE ZZ") #TEST
compare_values(psi4.get_variable('B3LYP QUADRUPOLE XY'), 0.000000000000, 4, "B3LYP QUADRUPOLE XY") #TEST
compare_values(psi4.get_variable('B3LYP QUADRUPOLE XZ'), 0.000000000000, 4, "B3LYP QUADRUPOLE XZ") #TEST
compare_values(psi4.get_variable('B3LYP QUADRUPOLE YZ'), -0.000000000000, 4, "B3LYP QUADRUPOLE YZ") #TEST
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