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input.dat
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input.dat
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#! DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials
#! evaluated at the nuclear coordinates
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 11
d_convergence 11
}
scf_e, scf_wfn = energy('scf', return_wfn=True)
oeprop(scf_wfn, "MULTIPOLES(7)", "ESP_AT_NUCLEI")
# make sure non-compressed elements accessible
clean()