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% UHF EOM CCSD DZ Molecular gradient of lowest 2B2 state of H2O+
default: (
label = "EOM CCSD gradient"
symmetry = c2v
wfn = eom_ccsd
docc = (3 0 0 1)
socc = (0 0 1 0)
states_per_irrep = (0 0 0 1)
charge = 1
reference = uhf
jobtype = sp
opentype = highspin
multi = 2
dertype = first
)
input: (
basis = dz
units = bohr
geometry = (
(H -0.107055195862289 0.000000000000000 -1.832806614599657)
(O -0.107055195862289 0.000000000000000 0.094714436481352)
(H 1.806098405595803 0.000000000000000 0.329620161376194)
)
)
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