/usr/share/psi4/samples/scf-property/input.dat 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 | #! 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()
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)
property('B3LYP', properties=props)
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