diff --git a/doc/releases/changelog-dev.md b/doc/releases/changelog-dev.md
index 0349e7a757f..4630e22253b 100644
--- a/doc/releases/changelog-dev.md
+++ b/doc/releases/changelog-dev.md
@@ -54,6 +54,11 @@
 
 <h3>Improvements</h3>
 
+* The qchem openfermion-dependent tests are localized and collected in `tests.qchem.of_tests`. The
+  new module `test_structure` is created to collect the tests of the `qchem.structure` module in
+  one place and remove their dependency to openfermion.
+  [(#2593)](https://github.com/PennyLaneAI/pennylane/pull/2593)
+
 * The developer-facing `pow` method has been added to `Operator` with concrete implementations
   for many classes.
   [(#2225)](https://github.com/PennyLaneAI/pennylane/pull/2225)
diff --git a/tests/qchem/hf_tests/conftest.py b/tests/qchem/hf_tests/conftest.py
deleted file mode 100644
index 8d840b15b42..00000000000
--- a/tests/qchem/hf_tests/conftest.py
+++ /dev/null
@@ -1,24 +0,0 @@
-import pennylane as qml
-import pytest
-
-
-@pytest.fixture(scope="session")
-def tol():
-    """Numerical tolerance for equality tests."""
-    return {"rtol": 0, "atol": 1e-8}
-
-
-@pytest.fixture(
-    scope="module",
-    params=[
-        None,
-        qml.wires.Wires(
-            list("ab") + [-3, 42] + ["xyz", "23", "wireX"] + [f"w{i}" for i in range(20)]
-        ),
-        list(range(100, 120)),
-        {13 - i: "abcdefghijklmn"[i] for i in range(14)},
-    ],
-)
-def custom_wires(request):
-    """Custom wire mapping for Pennylane<->OpenFermion conversion"""
-    return request.param
diff --git a/tests/qchem/of_tests/test_active_space.py b/tests/qchem/of_tests/test_active_space.py
deleted file mode 100644
index 469a0ad5cd8..00000000000
--- a/tests/qchem/of_tests/test_active_space.py
+++ /dev/null
@@ -1,71 +0,0 @@
-import os
-import sys
-
-import pytest
-
-from pennylane import qchem
-
-# TODO: Bring pytest skip to relevant tests.
-openfermion = pytest.importorskip("openfermion")
-openfermionpyscf = pytest.importorskip("openfermionpyscf")
-
-ref_dir = os.path.join(os.path.dirname(os.path.realpath(__file__)), "test_ref_files")
-
-
-@pytest.mark.parametrize(
-    ("mol_name", "act_electrons", "act_orbitals", "core_ref", "active_ref"),
-    [
-        ("lih", None, None, [], list(range(6))),
-        ("lih", 4, None, [], list(range(6))),
-        ("lih", 2, None, [0], list(range(1, 6))),
-        ("lih", None, 4, [], list(range(4))),
-        ("lih", 2, 3, [0], list(range(1, 4))),
-        ("lih_anion", 3, 4, [0], list(range(1, 5))),
-        ("lih_anion", 1, 4, [0, 1], list(range(2, 6))),
-    ],
-)
-def test_active_spaces(mol_name, act_electrons, act_orbitals, core_ref, active_ref):
-    r"""Test the correctness of the generated active spaces"""
-
-    molecule = openfermion.MolecularData(filename=os.path.join(ref_dir, mol_name))
-
-    core, active = qchem.active_space(
-        molecule.n_electrons,
-        molecule.n_orbitals,
-        mult=molecule.multiplicity,
-        active_electrons=act_electrons,
-        active_orbitals=act_orbitals,
-    )
-
-    assert core == core_ref
-    assert active == active_ref
-
-
-@pytest.mark.parametrize(
-    ("mol_name", "act_electrons", "act_orbitals", "message_match"),
-    [
-        ("lih", 6, 5, "greater than the total number of electrons"),
-        ("lih", 1, 5, "should be even"),
-        ("lih", -1, 5, "has to be greater than 0."),
-        ("lih", 2, 6, "greater than the total number of orbitals"),
-        ("lih", 2, 1, "there are no virtual orbitals"),
-        ("lih_anion", 2, 5, "should be odd"),
-        ("lih_anion", 3, -2, "has to be greater than 0."),
-        ("lih_anion", 3, 6, "greater than the total number of orbitals"),
-        ("lih_anion", 3, 2, "there are no virtual orbitals"),
-        ("lih_anion_2", 1, 2, "greater than or equal to"),
-    ],
-)
-def test_inconsistent_active_spaces(mol_name, act_electrons, act_orbitals, message_match):
-    r"""Test that an error is raised if an inconsistent active space is generated"""
-
-    molecule = openfermion.MolecularData(filename=os.path.join(ref_dir, mol_name))
-
-    with pytest.raises(ValueError, match=message_match):
-        qchem.active_space(
-            molecule.n_electrons,
-            molecule.n_orbitals,
-            mult=molecule.multiplicity,
-            active_electrons=act_electrons,
-            active_orbitals=act_orbitals,
-        )
diff --git a/tests/qchem/of_tests/test_excitations.py b/tests/qchem/of_tests/test_excitations.py
deleted file mode 100644
index 6d171405519..00000000000
--- a/tests/qchem/of_tests/test_excitations.py
+++ /dev/null
@@ -1,65 +0,0 @@
-import pytest
-
-from pennylane import qchem
-
-
-@pytest.mark.parametrize(
-    (
-        "electrons",
-        "orbitals",
-        "delta_sz",
-        "n_singles",
-        "n_doubles",
-        "singles_exp",
-        "doubles_exp",
-    ),
-    [
-        (1, 5, 0, 2, 0, [[0, 2], [0, 4]], []),
-        (1, 5, 1, 0, 0, [], []),
-        (1, 5, -1, 2, 0, [[0, 1], [0, 3]], []),
-        (2, 5, 0, 3, 2, [[0, 2], [0, 4], [1, 3]], [[0, 1, 2, 3], [0, 1, 3, 4]]),
-        (2, 5, 1, 2, 1, [[1, 2], [1, 4]], [[0, 1, 2, 4]]),
-        (2, 5, -1, 1, 0, [[0, 3]], []),
-        (2, 5, 2, 0, 0, [], []),
-        (3, 6, 1, 1, 0, [[1, 4]], []),
-        (
-            3,
-            6,
-            -1,
-            4,
-            4,
-            [[0, 3], [0, 5], [2, 3], [2, 5]],
-            [[0, 1, 3, 5], [0, 2, 3, 4], [0, 2, 4, 5], [1, 2, 3, 5]],
-        ),
-        (3, 6, -2, 0, 1, [], [[0, 2, 3, 5]]),
-        (3, 4, 0, 1, 0, [[1, 3]], []),
-        (3, 4, 1, 0, 0, [], []),
-        (3, 4, -1, 2, 0, [[0, 3], [2, 3]], []),
-        (3, 4, 2, 0, 0, [], []),
-    ],
-)
-def test_excitations(electrons, orbitals, delta_sz, n_singles, n_doubles, singles_exp, doubles_exp):
-    r"""Test the correctness of the generated configurations"""
-
-    singles, doubles = qchem.excitations(electrons, orbitals, delta_sz)
-
-    assert len(singles) == len(singles_exp)
-    assert len(doubles) == len(doubles_exp)
-    assert singles == singles_exp
-    assert doubles == doubles_exp
-
-
-@pytest.mark.parametrize(
-    ("electrons", "orbitals", "delta_sz", "message_match"),
-    [
-        (0, 4, 0, "number of active electrons has to be greater than 0"),
-        (3, 2, 0, "has to be greater than the number of active electrons"),
-        (2, 4, 3, "Expected values for 'delta_sz'"),
-        (2, 4, 1.5, "Expected values for 'delta_sz'"),
-    ],
-)
-def test_inconsistent_excitations(electrons, orbitals, delta_sz, message_match):
-    r"""Test that an error is raised if a set of inconsistent arguments is input"""
-
-    with pytest.raises(ValueError, match=message_match):
-        qchem.excitations(electrons, orbitals, delta_sz)
diff --git a/tests/qchem/of_tests/test_excitations_to_wires.py b/tests/qchem/of_tests/test_excitations_to_wires.py
deleted file mode 100644
index c1fe766fc93..00000000000
--- a/tests/qchem/of_tests/test_excitations_to_wires.py
+++ /dev/null
@@ -1,94 +0,0 @@
-import numpy as np
-import pytest
-
-import pennylane as qml
-from pennylane import qchem
-from pennylane.templates.subroutines import UCCSD
-
-
-@pytest.mark.parametrize(
-    ("singles", "doubles", "wires", "singles_wires_exp", "doubles_wires_exp"),
-    [
-        ([[0, 2]], [], None, [[0, 1, 2]], []),
-        ([], [[0, 1, 2, 3]], None, [], [[[0, 1], [2, 3]]]),
-        ([[0, 1]], [[0, 1, 2, 4]], None, [[0, 1]], [[[0, 1], [2, 3, 4]]]),
-        (
-            [[0, 1], [2, 4]],
-            [[0, 1, 2, 3], [0, 2, 4, 6]],
-            None,
-            [[0, 1], [2, 3, 4]],
-            [[[0, 1], [2, 3]], [[0, 1, 2], [4, 5, 6]]],
-        ),
-        (
-            [[0, 1], [2, 4]],
-            [[0, 1, 2, 3], [0, 2, 4, 6]],
-            ["a0", "b1", "c2", "d3", "e4", "f5", "g6"],
-            [["a0", "b1"], ["c2", "d3", "e4"]],
-            [[["a0", "b1"], ["c2", "d3"]], [["a0", "b1", "c2"], ["e4", "f5", "g6"]]],
-        ),
-    ],
-)
-def test_mapping_from_excitations_to_wires(
-    singles, doubles, wires, singles_wires_exp, doubles_wires_exp
-):
-    r"""Test the correctness of the mapping between indices of the single and double
-    excitations and the list of wires to be passed to the quantum circuit"""
-
-    singles_wires, doubles_wires = qchem.excitations_to_wires(singles, doubles, wires=wires)
-
-    assert len(singles_wires) == len(singles_wires_exp)
-    assert len(doubles_wires) == len(doubles_wires_exp)
-    assert singles_wires == singles_wires_exp
-    assert doubles_wires == doubles_wires_exp
-
-
-@pytest.mark.parametrize(
-    ("singles", "doubles", "wires", "message_match"),
-    [
-        ([], [], None, "'singles' and 'doubles' lists can not be both empty"),
-        ([[0, 2, 3]], [], None, "Expected entries of 'singles' to be of shape"),
-        ([[0, 2], [3]], [], None, "Expected entries of 'singles' to be of shape"),
-        ([], [[0, 1, 2, 3], [1, 3]], None, "Expected entries of 'doubles' to be of shape"),
-        ([], [[0, 1, 2, 3], [1, 3, 4, 5, 6]], None, "Expected entries of 'doubles' to be of shape"),
-        (
-            [[0, 2]],
-            [[0, 1, 2, 3], [0, 2, 4, 6]],
-            ["a0", "b1", "c2", "d3", "e4", "f5"],
-            "Expected number of wires is",
-        ),
-    ],
-)
-def test_excitations_to_wires_exceptions(singles, doubles, wires, message_match):
-    r"""Test that the function 'excitations_to_wires()' throws an exception if ``singles``,
-    ``doubles`` or ``wires`` parameter has illegal shapes or size"""
-
-    with pytest.raises(ValueError, match=message_match):
-        qchem.excitations_to_wires(singles, doubles, wires=wires)
-
-
-@pytest.mark.parametrize(
-    ("weights", "singles", "doubles", "expected"),
-    [
-        (
-            np.array([3.90575761, -1.89772083, -1.36689032]),
-            [[0, 2], [1, 3]],
-            [[0, 1, 2, 3]],
-            [-0.14619406, -0.06502792, 0.14619406, 0.06502792],
-        )
-    ],
-)
-def test_integration_with_uccsd(weights, singles, doubles, expected, tol):
-    """Test integration with the UCCSD template"""
-
-    s_wires, d_wires = qchem.excitations_to_wires(singles, doubles)
-    N = 4
-    wires = range(N)
-    dev = qml.device("default.qubit", wires=N)
-
-    @qml.qnode(dev)
-    def circuit(weights):
-        UCCSD(weights, wires, s_wires=s_wires, d_wires=d_wires, init_state=np.array([1, 1, 0, 0]))
-        return [qml.expval(qml.PauliZ(w)) for w in range(N)]
-
-    res = circuit(weights)
-    assert np.allclose(res, np.array(expected), **tol)
diff --git a/tests/qchem/of_tests/test_hf_state.py b/tests/qchem/of_tests/test_hf_state.py
deleted file mode 100644
index a94e1f45b2b..00000000000
--- a/tests/qchem/of_tests/test_hf_state.py
+++ /dev/null
@@ -1,36 +0,0 @@
-import numpy as np
-import pytest
-
-from pennylane import qchem
-
-
-@pytest.mark.parametrize(
-    ("electrons", "orbitals", "exp_state"),
-    [
-        (2, 5, np.array([1, 1, 0, 0, 0])),
-        (1, 5, np.array([1, 0, 0, 0, 0])),
-        (5, 5, np.array([1, 1, 1, 1, 1])),
-    ],
-)
-def test_hf_state(electrons, orbitals, exp_state):
-    r"""Test the correctness of the generated occupation-number vector"""
-
-    res_state = qchem.hf_state(electrons, orbitals)
-
-    assert len(res_state) == len(exp_state)
-    assert np.allclose(res_state, exp_state)
-
-
-@pytest.mark.parametrize(
-    ("electrons", "orbitals", "msg_match"),
-    [
-        (0, 5, "number of active electrons has to be larger than zero"),
-        (-1, 5, "number of active electrons has to be larger than zero"),
-        (6, 5, "number of active orbitals cannot be smaller than the number of active"),
-    ],
-)
-def test_inconsistent_input(electrons, orbitals, msg_match):
-    r"""Test that an error is raised if a set of inconsistent arguments is input"""
-
-    with pytest.raises(ValueError, match=msg_match):
-        qchem.hf_state(electrons, orbitals)
diff --git a/tests/qchem/of_tests/test_molecular_hamiltonian.py b/tests/qchem/of_tests/test_molecular_hamiltonian.py
index 2023c53c5a9..86d6c396f44 100644
--- a/tests/qchem/of_tests/test_molecular_hamiltonian.py
+++ b/tests/qchem/of_tests/test_molecular_hamiltonian.py
@@ -226,7 +226,7 @@ def test_mol_hamiltonian_with_read_structure(tmpdir):
     with open(filename, "w") as f:
         f.write(file_content)
 
-    symbols, coordinates = qchem.read_structure(str(filename))
+    symbols, coordinates = qchem.read_structure(str(filename), outpath=tmpdir)
     H, num_qubits = qchem.molecular_hamiltonian(symbols, coordinates)
     assert len(H.terms()) == 2
     assert num_qubits == 4
diff --git a/tests/qchem/of_tests/test_read_structure.py b/tests/qchem/of_tests/test_read_structure.py
deleted file mode 100644
index 7ebd7e07f92..00000000000
--- a/tests/qchem/of_tests/test_read_structure.py
+++ /dev/null
@@ -1,46 +0,0 @@
-import os
-
-import numpy as np
-
-from pennylane import qchem
-
-ref_dir = os.path.join(os.path.dirname(os.path.realpath(__file__)), "test_ref_files")
-
-
-def test_reading_xyz_file(tmpdir):
-    r"""Test reading of the generated file 'structure.xyz'"""
-
-    ref_symbols = ["C", "C", "N", "H", "H", "H", "H", "H"]
-    ref_coords = np.array(
-        [
-            0.68219113,
-            -0.85415621,
-            -1.04123909,
-            -1.34926445,
-            0.23621577,
-            0.61794044,
-            1.29068294,
-            0.25133357,
-            1.40784596,
-            0.83525895,
-            -2.88939124,
-            -1.16974047,
-            1.26989596,
-            0.19275206,
-            -2.69852891,
-            -2.57758643,
-            -1.05824663,
-            1.61949529,
-            -2.17129532,
-            2.04090421,
-            0.11338357,
-            2.06547065,
-            2.00877887,
-            1.20186582,
-        ]
-    )
-    name = os.path.join(ref_dir, "gdb3.mol5.XYZ")
-    symbols, coordinates = qchem.read_structure(name, outpath=tmpdir)
-
-    assert symbols == ref_symbols
-    assert np.allclose(coordinates, ref_coords)
diff --git a/tests/qchem/hf_tests/test_basis_set.py b/tests/qchem/test_basis_set.py
similarity index 100%
rename from tests/qchem/hf_tests/test_basis_set.py
rename to tests/qchem/test_basis_set.py
diff --git a/tests/qchem/hf_tests/test_dipole.py b/tests/qchem/test_dipole.py
similarity index 100%
rename from tests/qchem/hf_tests/test_dipole.py
rename to tests/qchem/test_dipole.py
diff --git a/tests/qchem/hf_tests/test_hamiltonians.py b/tests/qchem/test_hamiltonians.py
similarity index 100%
rename from tests/qchem/hf_tests/test_hamiltonians.py
rename to tests/qchem/test_hamiltonians.py
diff --git a/tests/qchem/hf_tests/test_hartree_fock.py b/tests/qchem/test_hartree_fock.py
similarity index 100%
rename from tests/qchem/hf_tests/test_hartree_fock.py
rename to tests/qchem/test_hartree_fock.py
diff --git a/tests/qchem/hf_tests/test_integrals.py b/tests/qchem/test_integrals.py
similarity index 100%
rename from tests/qchem/hf_tests/test_integrals.py
rename to tests/qchem/test_integrals.py
diff --git a/tests/qchem/hf_tests/test_matrices.py b/tests/qchem/test_matrices.py
similarity index 100%
rename from tests/qchem/hf_tests/test_matrices.py
rename to tests/qchem/test_matrices.py
diff --git a/tests/qchem/hf_tests/test_molecule.py b/tests/qchem/test_molecule.py
similarity index 100%
rename from tests/qchem/hf_tests/test_molecule.py
rename to tests/qchem/test_molecule.py
diff --git a/tests/qchem/hf_tests/test_observable_hf.py b/tests/qchem/test_observable_hf.py
similarity index 100%
rename from tests/qchem/hf_tests/test_observable_hf.py
rename to tests/qchem/test_observable_hf.py
diff --git a/tests/qchem/hf_tests/test_particle_number.py b/tests/qchem/test_particle_number.py
similarity index 100%
rename from tests/qchem/hf_tests/test_particle_number.py
rename to tests/qchem/test_particle_number.py
diff --git a/tests/qchem/of_tests/test_ref_files/gdb3.mol5.XYZ b/tests/qchem/test_ref_files/gdb3.mol5.XYZ
similarity index 100%
rename from tests/qchem/of_tests/test_ref_files/gdb3.mol5.XYZ
rename to tests/qchem/test_ref_files/gdb3.mol5.XYZ
diff --git a/tests/qchem/hf_tests/test_spin.py b/tests/qchem/test_spin.py
similarity index 100%
rename from tests/qchem/hf_tests/test_spin.py
rename to tests/qchem/test_spin.py
diff --git a/tests/qchem/test_structure.py b/tests/qchem/test_structure.py
new file mode 100644
index 00000000000..2460ef554aa
--- /dev/null
+++ b/tests/qchem/test_structure.py
@@ -0,0 +1,313 @@
+# Copyright 2018-2022 Xanadu Quantum Technologies Inc.
+
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+
+#     http://www.apache.org/licenses/LICENSE-2.0
+
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+"""
+Unit tests for the functions of the structure module.
+"""
+import os
+import pytest
+import pennylane as qml
+from pennylane import qchem
+from pennylane import numpy as np
+from pennylane.templates.subroutines import UCCSD
+
+
+ref_dir = os.path.join(os.path.dirname(os.path.realpath(__file__)), "test_ref_files")
+
+
+def test_reading_xyz_file(tmpdir):
+    r"""Test reading of the generated file 'structure.xyz'"""
+
+    ref_symbols = ["C", "C", "N", "H", "H", "H", "H", "H"]
+    ref_coords = np.array(
+        [
+            0.68219113,
+            -0.85415621,
+            -1.04123909,
+            -1.34926445,
+            0.23621577,
+            0.61794044,
+            1.29068294,
+            0.25133357,
+            1.40784596,
+            0.83525895,
+            -2.88939124,
+            -1.16974047,
+            1.26989596,
+            0.19275206,
+            -2.69852891,
+            -2.57758643,
+            -1.05824663,
+            1.61949529,
+            -2.17129532,
+            2.04090421,
+            0.11338357,
+            2.06547065,
+            2.00877887,
+            1.20186582,
+        ]
+    )
+    name = os.path.join(ref_dir, "gdb3.mol5.XYZ")
+    symbols, coordinates = qchem.read_structure(name, outpath=tmpdir)
+
+    assert symbols == ref_symbols
+    assert np.allclose(coordinates, ref_coords)
+
+
+@pytest.mark.parametrize(
+    (
+        "electrons",
+        "orbitals",
+        "delta_sz",
+        "n_singles",
+        "n_doubles",
+        "singles_exp",
+        "doubles_exp",
+    ),
+    [
+        (1, 5, 0, 2, 0, [[0, 2], [0, 4]], []),
+        (1, 5, 1, 0, 0, [], []),
+        (1, 5, -1, 2, 0, [[0, 1], [0, 3]], []),
+        (2, 5, 0, 3, 2, [[0, 2], [0, 4], [1, 3]], [[0, 1, 2, 3], [0, 1, 3, 4]]),
+        (2, 5, 1, 2, 1, [[1, 2], [1, 4]], [[0, 1, 2, 4]]),
+        (2, 5, -1, 1, 0, [[0, 3]], []),
+        (2, 5, 2, 0, 0, [], []),
+        (3, 6, 1, 1, 0, [[1, 4]], []),
+        (
+            3,
+            6,
+            -1,
+            4,
+            4,
+            [[0, 3], [0, 5], [2, 3], [2, 5]],
+            [[0, 1, 3, 5], [0, 2, 3, 4], [0, 2, 4, 5], [1, 2, 3, 5]],
+        ),
+        (3, 6, -2, 0, 1, [], [[0, 2, 3, 5]]),
+        (3, 4, 0, 1, 0, [[1, 3]], []),
+        (3, 4, 1, 0, 0, [], []),
+        (3, 4, -1, 2, 0, [[0, 3], [2, 3]], []),
+        (3, 4, 2, 0, 0, [], []),
+    ],
+)
+def test_excitations(electrons, orbitals, delta_sz, n_singles, n_doubles, singles_exp, doubles_exp):
+    r"""Test the correctness of the generated configurations"""
+
+    singles, doubles = qchem.excitations(electrons, orbitals, delta_sz)
+
+    assert len(singles) == len(singles_exp)
+    assert len(doubles) == len(doubles_exp)
+    assert singles == singles_exp
+    assert doubles == doubles_exp
+
+
+@pytest.mark.parametrize(
+    ("electrons", "orbitals", "delta_sz", "message_match"),
+    [
+        (0, 4, 0, "number of active electrons has to be greater than 0"),
+        (3, 2, 0, "has to be greater than the number of active electrons"),
+        (2, 4, 3, "Expected values for 'delta_sz'"),
+        (2, 4, 1.5, "Expected values for 'delta_sz'"),
+    ],
+)
+def test_inconsistent_excitations(electrons, orbitals, delta_sz, message_match):
+    r"""Test that an error is raised if a set of inconsistent arguments is input"""
+
+    with pytest.raises(ValueError, match=message_match):
+        qchem.excitations(electrons, orbitals, delta_sz)
+
+
+@pytest.mark.parametrize(
+    ("singles", "doubles", "wires", "singles_wires_exp", "doubles_wires_exp"),
+    [
+        ([[0, 2]], [], None, [[0, 1, 2]], []),
+        ([], [[0, 1, 2, 3]], None, [], [[[0, 1], [2, 3]]]),
+        ([[0, 1]], [[0, 1, 2, 4]], None, [[0, 1]], [[[0, 1], [2, 3, 4]]]),
+        (
+            [[0, 1], [2, 4]],
+            [[0, 1, 2, 3], [0, 2, 4, 6]],
+            None,
+            [[0, 1], [2, 3, 4]],
+            [[[0, 1], [2, 3]], [[0, 1, 2], [4, 5, 6]]],
+        ),
+        (
+            [[0, 1], [2, 4]],
+            [[0, 1, 2, 3], [0, 2, 4, 6]],
+            ["a0", "b1", "c2", "d3", "e4", "f5", "g6"],
+            [["a0", "b1"], ["c2", "d3", "e4"]],
+            [[["a0", "b1"], ["c2", "d3"]], [["a0", "b1", "c2"], ["e4", "f5", "g6"]]],
+        ),
+    ],
+)
+def test_mapping_from_excitations_to_wires(
+    singles, doubles, wires, singles_wires_exp, doubles_wires_exp
+):
+    r"""Test the correctness of the mapping between indices of the single and double
+    excitations and the list of wires to be passed to the quantum circuit"""
+
+    singles_wires, doubles_wires = qchem.excitations_to_wires(singles, doubles, wires=wires)
+
+    assert len(singles_wires) == len(singles_wires_exp)
+    assert len(doubles_wires) == len(doubles_wires_exp)
+    assert singles_wires == singles_wires_exp
+    assert doubles_wires == doubles_wires_exp
+
+
+@pytest.mark.parametrize(
+    ("singles", "doubles", "wires", "message_match"),
+    [
+        ([], [], None, "'singles' and 'doubles' lists can not be both empty"),
+        ([[0, 2, 3]], [], None, "Expected entries of 'singles' to be of shape"),
+        ([[0, 2], [3]], [], None, "Expected entries of 'singles' to be of shape"),
+        ([], [[0, 1, 2, 3], [1, 3]], None, "Expected entries of 'doubles' to be of shape"),
+        ([], [[0, 1, 2, 3], [1, 3, 4, 5, 6]], None, "Expected entries of 'doubles' to be of shape"),
+        (
+            [[0, 2]],
+            [[0, 1, 2, 3], [0, 2, 4, 6]],
+            ["a0", "b1", "c2", "d3", "e4", "f5"],
+            "Expected number of wires is",
+        ),
+    ],
+)
+def test_excitations_to_wires_exceptions(singles, doubles, wires, message_match):
+    r"""Test that the function 'excitations_to_wires()' throws an exception if ``singles``,
+    ``doubles`` or ``wires`` parameter has illegal shapes or size"""
+
+    with pytest.raises(ValueError, match=message_match):
+        qchem.excitations_to_wires(singles, doubles, wires=wires)
+
+
+@pytest.mark.parametrize(
+    ("weights", "singles", "doubles", "expected"),
+    [
+        (
+            np.array([3.90575761, -1.89772083, -1.36689032]),
+            [[0, 2], [1, 3]],
+            [[0, 1, 2, 3]],
+            [-0.14619406, -0.06502792, 0.14619406, 0.06502792],
+        )
+    ],
+)
+def test_excitation_integration_with_uccsd(weights, singles, doubles, expected):
+    """Test integration with the UCCSD template"""
+
+    s_wires, d_wires = qchem.excitations_to_wires(singles, doubles)
+    N = 4
+    wires = range(N)
+    dev = qml.device("default.qubit", wires=N)
+
+    @qml.qnode(dev)
+    def circuit(weights):
+        UCCSD(weights, wires, s_wires=s_wires, d_wires=d_wires, init_state=np.array([1, 1, 0, 0]))
+        return [qml.expval(qml.PauliZ(w)) for w in range(N)]
+
+    res = circuit(weights)
+    assert np.allclose(res, np.array(expected))
+
+
+@pytest.mark.parametrize(
+    ("electrons", "orbitals", "exp_state"),
+    [
+        (2, 5, np.array([1, 1, 0, 0, 0])),
+        (1, 5, np.array([1, 0, 0, 0, 0])),
+        (5, 5, np.array([1, 1, 1, 1, 1])),
+    ],
+)
+def test_hf_state(electrons, orbitals, exp_state):
+    r"""Test the correctness of the generated occupation-number vector"""
+
+    res_state = qchem.hf_state(electrons, orbitals)
+
+    assert len(res_state) == len(exp_state)
+    assert np.allclose(res_state, exp_state)
+
+
+@pytest.mark.parametrize(
+    ("electrons", "orbitals", "msg_match"),
+    [
+        (0, 5, "number of active electrons has to be larger than zero"),
+        (-1, 5, "number of active electrons has to be larger than zero"),
+        (6, 5, "number of active orbitals cannot be smaller than the number of active"),
+    ],
+)
+def test__hf_state_inconsistent_input(electrons, orbitals, msg_match):
+    r"""Test that an error is raised if a set of inconsistent arguments is input"""
+
+    with pytest.raises(ValueError, match=msg_match):
+        qchem.hf_state(electrons, orbitals)
+
+
+@pytest.mark.parametrize(
+    (
+        "n_electrons",
+        "n_orbitals",
+        "multiplicity",
+        "act_electrons",
+        "act_orbitals",
+        "core_ref",
+        "active_ref",
+    ),
+    [
+        (4, 6, 1, None, None, [], list(range(6))),
+        (4, 6, 1, 4, None, [], list(range(6))),
+        (4, 6, 1, 2, None, [0], list(range(1, 6))),
+        (4, 6, 1, None, 4, [], list(range(4))),
+        (4, 6, 1, 2, 3, [0], list(range(1, 4))),
+        (5, 6, 2, 3, 4, [0], list(range(1, 5))),
+        (5, 6, 2, 1, 4, [0, 1], list(range(2, 6))),
+    ],
+)
+def test_active_spaces(
+    n_electrons, n_orbitals, multiplicity, act_electrons, act_orbitals, core_ref, active_ref
+):
+    r"""Test the correctness of the generated active spaces"""
+
+    core, active = qchem.active_space(
+        n_electrons,
+        n_orbitals,
+        mult=multiplicity,
+        active_electrons=act_electrons,
+        active_orbitals=act_orbitals,
+    )
+
+    assert core == core_ref
+    assert active == active_ref
+
+
+@pytest.mark.parametrize(
+    ("n_electrons", "n_orbitals", "multiplicity", "act_electrons", "act_orbitals", "message_match"),
+    [
+        (4, 6, 1, 6, 5, "greater than the total number of electrons"),
+        (4, 6, 1, 1, 5, "should be even"),
+        (4, 6, 1, -1, 5, "has to be greater than 0."),
+        (4, 6, 1, 2, 6, "greater than the total number of orbitals"),
+        (4, 6, 1, 2, 1, "there are no virtual orbitals"),
+        (5, 6, 2, 2, 5, "should be odd"),
+        (5, 6, 2, 3, -2, "has to be greater than 0."),
+        (5, 6, 2, 3, 6, "greater than the total number of orbitals"),
+        (5, 6, 2, 3, 2, "there are no virtual orbitals"),
+        (6, 6, 3, 1, 2, "greater than or equal to"),
+    ],
+)
+def test_inconsistent_active_spaces(
+    n_electrons, n_orbitals, multiplicity, act_electrons, act_orbitals, message_match
+):
+    r"""Test that an error is raised if an inconsistent active space is generated"""
+
+    with pytest.raises(ValueError, match=message_match):
+        qchem.active_space(
+            n_electrons,
+            n_orbitals,
+            mult=multiplicity,
+            active_electrons=act_electrons,
+            active_orbitals=act_orbitals,
+        )
diff --git a/tests/qchem/hf_tests/test_tapering.py b/tests/qchem/test_tapering.py
similarity index 100%
rename from tests/qchem/hf_tests/test_tapering.py
rename to tests/qchem/test_tapering.py