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@marwafar marwafar commented Nov 19, 2025

Replace
uccsd_ops = solvers.get_operator_pool(
"uccsd",
num_orbitals=molecule.n_orbitals,
num_electrons=molecule.n_electrons
)

with
uccsd_ops = solvers.get_operator_pool(
"uccsd",
num_qubits = 2 * molecule.n_orbitals,
num_electrons = molecule.n_electrons
)

Also added:
geometry = [('H', (0., 0., 0.)), ('H', (0., 0., .7474))]
molecule = solvers.create_molecule(geometry, 'sto-3g', 0, 0, casci=True)

To clarify molecule.n_orbitals and molecule.n_electrons

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copy-pr-bot bot commented Nov 19, 2025

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Signed-off-by: marwafar <[email protected]>
@wsttiger wsttiger enabled auto-merge (squash) November 20, 2025 04:07
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/ok to test f81af0a

@wsttiger wsttiger merged commit 2af02b8 into NVIDIA:main Nov 20, 2025
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2 participants