/usr/share/psi/samples/props3/input.dat is in psi4-data 1:0.3-5.
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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 | #! DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials
#! evaluated at the nuclear coordinates
memory 250 mb
molecule bz {
C 0.710500000000 0.000000000000 -1.230622098778
C 1.421000000000 0.000000000000 0.000000000000
C 0.710500000000 0.000000000000 1.230622098778
C -0.710500000000 0.000000000000 1.230622098778
C -0.710500000000 0.000000000000 -1.230622098778
C -1.421000000000 0.000000000000 0.000000000000
H 1.254500000000 0.000000000000 -2.172857738095
H -1.254500000000 0.000000000000 2.172857738095
H 2.509000000000 0.000000000000 0.000000000000
H 1.254500000000 0.000000000000 2.172857738095
H -1.254500000000 0.000000000000 -2.172857738095
H -2.509000000000 0.000000000000 0.000000000000
}
set {
basis cc-pVDZ
SCF_TYPE DF
REFERENCE RHF
e_convergence 9
d_convergence 9
}
energy('scf')
oeprop("MULTIPOLES(7)", "ESP_AT_NUCLEI")
clean()
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