Repository: PennyLaneAI/pennylane
Pull request #3279 (2022-11-07 18:38:51)

Add 6-311g and cc-pvdz basis sets for qchem
**Context:**
This PR adds the `6-311g` and `cc-pvdz` basis sets to the qchem basis set repo.

**Description of the Change:**

**Benefits:**

**Possible Drawbacks:**

**Related GitHub Issues:**


github-actions[bot]: Hello. You may have forgotten to update the changelog!
Please edit [`doc/releases/changelog-dev.md`](/PennyLaneAI/pennylane/blob/master/doc/releases/changelog-dev.md) with:
* A one-to-two sentence description of the change. You may include a small working example for new features.
* A link back to this PR.
* Your name (or GitHub username) in the contributors section.
codecov[bot]: # [Codecov](https://codecov.io/gh/PennyLaneAI/pennylane/pull/3279?src=pr&el=h1&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=PennyLaneAI) Report
> Merging [#3279](https://codecov.io/gh/PennyLaneAI/pennylane/pull/3279?src=pr&el=desc&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=PennyLaneAI) (1657f60) into [master](https://codecov.io/gh/PennyLaneAI/pennylane/commit/1e5083d1e549791cf4be140013701c1e026644eb?el=desc&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=PennyLaneAI) (1e5083d) will **increase** coverage by `0.00%`.
> The diff coverage is `100.00%`.

```diff
@@           Coverage Diff           @@
##           master    #3279   +/-   ##
=======================================
  Coverage   99.70%   99.70%           
=======================================
  Files         299      299           
  Lines       26114    26115    +1     
=======================================
+ Hits        26037    26038    +1     
  Misses         77       77           
```


| [Impacted Files](https://codecov.io/gh/PennyLaneAI/pennylane/pull/3279?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=PennyLaneAI) | Coverage Δ | |
|---|---|---|
| [pennylane/qchem/basis\_data.py](https://codecov.io/gh/PennyLaneAI/pennylane/pull/3279/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=PennyLaneAI#diff-cGVubnlsYW5lL3FjaGVtL2Jhc2lzX2RhdGEucHk=) | `100.00% <100.00%> (ø)` | |
| [pennylane/qchem/basis\_set.py](https://codecov.io/gh/PennyLaneAI/pennylane/pull/3279/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=PennyLaneAI#diff-cGVubnlsYW5lL3FjaGVtL2Jhc2lzX3NldC5weQ==) | `100.00% <100.00%> (ø)` | |
| [pennylane/qchem/molecule.py](https://codecov.io/gh/PennyLaneAI/pennylane/pull/3279/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=PennyLaneAI#diff-cGVubnlsYW5lL3FjaGVtL21vbGVjdWxlLnB5) | `100.00% <100.00%> (ø)` | |

Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=PennyLaneAI). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=PennyLaneAI)


Patch:
diff --git a/doc/releases/changelog-dev.md b/doc/releases/changelog-dev.md
index bd50283eb..2d2daad84 100644
--- a/doc/releases/changelog-dev.md
+++ b/doc/releases/changelog-dev.md
@@ -4,6 +4,9 @@
 
 <h3>New features since last release</h3>
 
+* New basis sets, `6-311g` and `CC-PVDZ`, are added to the qchem basis set repo.
+  [#3279](https://github.com/PennyLaneAI/pennylane/pull/3279)
+
 <h3>Improvements</h3>
 
 <h3>Breaking changes</h3>
diff --git a/pennylane/qchem/basis_data.py b/pennylane/qchem/basis_data.py
index 441c6b99d..22c28868d 100644
--- a/pennylane/qchem/basis_data.py
+++ b/pennylane/qchem/basis_data.py
@@ -285,3 +285,472 @@ POPLE631G = {
         ],
     },
 }
+
+POPLE6311G = {
+    "H": {
+        "orbitals": ["S", "S", "S"],
+        "exponents": [[33.865, 5.09479, 1.15879], [0.32584], [0.102741]],
+        "coefficients": [[0.0254938, 0.190373, 0.852161], [1.0], [1.0]],
+    },
+    "He": {
+        "orbitals": ["S", "S", "S"],
+        "exponents": [[98.1243, 14.7689, 3.31883], [0.874047], [0.244564]],
+        "coefficients": [[0.0287452, 0.208061, 0.837635], [1.0], [1.0]],
+    },
+    "Li": {
+        "orbitals": ["S", "SP", "SP", "SP"],
+        "exponents": [
+            [900.46, 134.433, 30.4365, 8.62639, 2.48332, 0.303179],
+            [4.8689, 0.856924, 0.243227],
+            [0.063507],
+            [0.0243683],
+        ],
+        "coefficients": [
+            [0.00228704, 0.017635, 0.0873434, 0.280977, 0.658741, 0.118712],
+            [0.0933293, 0.943045, -0.00279827],
+            [0.0327661, 0.159792, 0.885667],
+            [1.0],
+            [1.0],
+            [1.0],
+            [1.0],
+        ],
+    },
+    "Be": {
+        "orbitals": ["S", "SP", "SP", "SP"],
+        "exponents": [
+            [1682.8, 251.715, 57.4116, 16.5171, 4.85364, 0.626863],
+            [8.30938, 1.74075, 0.485816],
+            [0.163613],
+            [0.0567285],
+        ],
+        "coefficients": [
+            [0.00228574, 0.0175938, 0.0863315, 0.281835, 0.640594, 0.144467],
+            [0.108621, 0.927301, -0.00297169],
+            [0.0361344, 0.216958, 0.841839],
+            [1.0],
+            [1.0],
+            [1.0],
+            [1.0],
+        ],
+    },
+    "B": {
+        "orbitals": ["S", "SP", "SP", "SP"],
+        "exponents": [
+            [2858.89, 428.14, 97.5282, 27.9693, 8.21577, 1.11278],
+            [13.2415, 3.00166, 0.912856],
+            [0.315454],
+            [0.0988563],
+        ],
+        "coefficients": [
+            [0.00215375, 0.0165823, 0.082187, 0.276618, 0.629316, 0.17377],
+            [0.117443, 0.918002, -0.00265105],
+            [0.04181, 0.236575, 0.816214],
+            [1.0],
+            [1.0],
+            [1.0],
+            [1.0],
+        ],
+    },
+    "C": {
+        "orbitals": ["S", "SP", "SP", "SP"],
+        "exponents": [
+            [4563.24, 682.024, 154.973, 44.4553, 13.029, 1.82773],
+            [20.9642, 4.80331, 1.45933],
+            [0.483456],
+            [0.145585],
+        ],
+        "coefficients": [
+            [0.00196665, 0.0152306, 0.0761269, 0.260801, 0.616462, 0.221006],
+            [0.11466, 0.919999, -0.00303068],
+            [0.0402487, 0.237594, 0.815854],
+            [1.0],
+            [1.0],
+            [1.0],
+            [1.0],
+        ],
+    },
+    "N": {
+        "orbitals": ["S", "SP", "SP", "SP"],
+        "exponents": [
+            [6293.48, 949.044, 218.776, 63.6916, 18.8282, 2.72023],
+            [30.6331, 7.02614, 2.11205],
+            [0.684009],
+            [0.200878],
+        ],
+        "coefficients": [
+            [0.00196979, 0.0149613, 0.0735006, 0.248937, 0.60246, 0.256202],
+            [0.111906, 0.921666, -0.00256919],
+            [0.0383119, 0.237403, 0.817592],
+            [1.0],
+            [1.0],
+            [1.0],
+            [1.0],
+        ],
+    },
+    "O": {
+        "orbitals": ["S", "SP", "SP", "SP"],
+        "exponents": [
+            [8588.5, 1297.23, 299.296, 87.3771, 25.6789, 3.74004],
+            [42.1175, 9.62837, 2.85332],
+            [0.905661],
+            [0.255611],
+        ],
+        "coefficients": [
+            [0.00189515, 0.0143859, 0.070732, 0.240001, 0.594797, 0.280802],
+            [0.113889, 0.920811, -0.00327447],
+            [0.0365114, 0.237153, 0.819702],
+            [1.0],
+            [1.0],
+            [1.0],
+            [1.0],
+        ],
+    },
+    "F": {
+        "orbitals": ["S", "SP", "SP", "SP"],
+        "exponents": [
+            [11427.1, 1722.35, 395.746, 115.139, 33.6026, 4.91901],
+            [55.4441, 12.6323, 3.71756],
+            [1.16545],
+            [0.321892],
+        ],
+        "coefficients": [
+            [0.00180093, 0.0137419, 0.0681334, 0.233325, 0.589086, 0.299505],
+            [0.114536, 0.920512, -0.00337804],
+            [0.0354609, 0.237451, 0.820458],
+            [1.0],
+            [1.0],
+            [1.0],
+            [1.0],
+        ],
+    },
+    "Ne": {
+        "orbitals": ["S", "SP", "SP", "SP"],
+        "exponents": [
+            [13995.7, 2117.1, 490.425, 143.833, 41.9265, 6.15684],
+            [69.1211, 15.835, 4.67326],
+            [1.45756],
+            [0.397057],
+        ],
+        "coefficients": [
+            [0.00183276, 0.0138827, 0.0680687, 0.231328, 0.58589, 0.305883],
+            [0.119149, 0.917375, -0.00405839],
+            [0.0356574, 0.239477, 0.818461],
+            [1.0],
+            [1.0],
+            [1.0],
+            [1.0],
+        ],
+    },
+}
+
+CCPVDZ = {
+    "H": {
+        "orbitals": ["S", "S", "P"],
+        "exponents": [[13.01, 1.962, 0.4446, 0.122], [13.01, 1.962, 0.4446, 0.122], [0.727]],
+        "coefficients": [[0.019685, 0.137977, 0.478148, 0.50124], [0.0, 0.0, 0.0, 1.0], [1.0]],
+    },
+    "He": {
+        "orbitals": ["S", "S", "P"],
+        "exponents": [[38.36, 5.77, 1.24, 0.2976], [38.36, 5.77, 1.24, 0.2976], [1.275]],
+        "coefficients": [[0.023809, 0.154891, 0.469987, 0.513027], [0.0, 0.0, 0.0, 1.0], [1.0]],
+    },
+    "Li": {
+        "orbitals": ["S", "S", "S", "P", "P", "D"],
+        "exponents": [
+            [1469.0, 220.5, 50.26, 14.24, 4.581, 1.58, 0.564, 0.07345, 0.02805],
+            [1469.0, 220.5, 50.26, 14.24, 4.581, 1.58, 0.564, 0.07345, 0.02805],
+            [1469.0, 220.5, 50.26, 14.24, 4.581, 1.58, 0.564, 0.07345, 0.02805],
+            [1.534, 0.2749, 0.07362, 0.02403],
+            [1.534, 0.2749, 0.07362, 0.02403],
+            [0.1144],
+        ],
+        "coefficients": [
+            [
+                0.000766,
+                0.005892,
+                0.029671,
+                0.10918,
+                0.282789,
+                0.453123,
+                0.274774,
+                0.009751,
+                -0.00318,
+            ],
+            [
+                -0.00012,
+                -0.000923,
+                -0.004689,
+                -0.017682,
+                -0.048902,
+                -0.096009,
+                -0.13638,
+                0.575102,
+                0.517661,
+            ],
+            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
+            [0.022784, 0.139107, 0.500375, 0.508474],
+            [0.0, 0.0, 0.0, 1.0],
+            [1.0],
+        ],
+    },
+    "Be": {
+        "orbitals": ["S", "S", "S", "P", "P", "D"],
+        "exponents": [
+            [2940.0, 441.2, 100.5, 28.43, 9.169, 3.196, 1.159, 0.1811, 0.0589],
+            [2940.0, 441.2, 100.5, 28.43, 9.169, 3.196, 1.159, 0.1811, 0.0589],
+            [2940.0, 441.2, 100.5, 28.43, 9.169, 3.196, 1.159, 0.1811, 0.0589],
+            [3.619, 0.711, 0.1951, 0.06018],
+            [3.619, 0.711, 0.1951, 0.06018],
+            [0.2354],
+        ],
+        "coefficients": [
+            [
+                0.00068,
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+                0.026606,
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+                0.269702,
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+                0.295074,
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+                -0.003756,
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+                -0.019314,
+                -0.05328,
+                -0.120723,
+                -0.133435,
+                0.530767,
+                0.580117,
+            ],
+            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
+            [0.029111, 0.169365, 0.513458, 0.479338],
+            [0.0, 0.0, 0.0, 1.0],
+            [1.0],
+        ],
+    },
+    "B": {
+        "orbitals": ["S", "S", "S", "P", "P", "D"],
+        "exponents": [
+            [4570.0, 685.9, 156.5, 44.47, 14.48, 5.131, 1.898, 0.3329, 0.1043],
+            [4570.0, 685.9, 156.5, 44.47, 14.48, 5.131, 1.898, 0.3329, 0.1043],
+            [4570.0, 685.9, 156.5, 44.47, 14.48, 5.131, 1.898, 0.3329, 0.1043],
+            [6.001, 1.241, 0.3364, 0.09538],
+            [6.001, 1.241, 0.3364, 0.09538],
+            [0.343],
+        ],
+        "coefficients": [
+            [
+                0.000696,
+                0.005353,
+                0.027134,
+                0.10138,
+                0.272055,
+                0.448403,
+                0.290123,
+                0.014322,
+                -0.003486,
+            ],
+            [
+                -0.000139,
+                -0.001097,
+                -0.005444,
+                -0.021916,
+                -0.059751,
+                -0.138732,
+                -0.131482,
+                0.539526,
+                0.580774,
+            ],
+            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
+            [0.035481, 0.198072, 0.50523, 0.479499],
+            [0.0, 0.0, 0.0, 1.0],
+            [1.0],
+        ],
+    },
+    "C": {
+        "orbitals": ["S", "S", "S", "P", "P", "D"],
+        "exponents": [
+            [6665.0, 1000.0, 228.0, 64.71, 21.06, 7.495, 2.797, 0.5215, 0.1596],
+            [6665.0, 1000.0, 228.0, 64.71, 21.06, 7.495, 2.797, 0.5215, 0.1596],
+            [6665.0, 1000.0, 228.0, 64.71, 21.06, 7.495, 2.797, 0.5215, 0.1596],
+            [9.439, 2.002, 0.5456, 0.1517],
+            [9.439, 2.002, 0.5456, 0.1517],
+            [0.55],
+        ],
+        "coefficients": [
+            [
+                0.000692,
+                0.005329,
+                0.027077,
+                0.101718,
+                0.27474,
+                0.448564,
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+            [
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+                -0.005725,
+                -0.023312,
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+            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
+            [0.038109, 0.20948, 0.508557, 0.468842],
+            [0.0, 0.0, 0.0, 1.0],
+            [1.0],
+        ],
+    },
+    "N": {
+        "orbitals": ["S", "S", "S", "P", "P", "D"],
+        "exponents": [
+            [9046.0, 1357.0, 309.3, 87.73, 28.56, 10.21, 3.838, 0.7466, 0.2248],
+            [9046.0, 1357.0, 309.3, 87.73, 28.56, 10.21, 3.838, 0.7466, 0.2248],
+            [9046.0, 1357.0, 309.3, 87.73, 28.56, 10.21, 3.838, 0.7466, 0.2248],
+            [13.55, 2.917, 0.7973, 0.2185],
+            [13.55, 2.917, 0.7973, 0.2185],
+            [0.817],
+        ],
+        "coefficients": [
+            [0.0007, 0.005389, 0.027406, 0.103207, 0.278723, 0.44854, 0.278238, 0.01544, -0.002864],
+            [
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+                -0.067459,
+                -0.158078,
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+                0.578815,
+            ],
+            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
+            [0.039919, 0.217169, 0.510319, 0.462214],
+            [0.0, 0.0, 0.0, 1.0],
+            [1.0],
+        ],
+    },
+    "O": {
+        "orbitals": ["S", "S", "S", "P", "P", "D"],
+        "exponents": [
+            [11720.0, 1759.0, 400.8, 113.7, 37.03, 13.27, 5.025, 1.013, 0.3023],
+            [11720.0, 1759.0, 400.8, 113.7, 37.03, 13.27, 5.025, 1.013, 0.3023],
+            [11720.0, 1759.0, 400.8, 113.7, 37.03, 13.27, 5.025, 1.013, 0.3023],
+            [17.7, 3.854, 1.046, 0.2753],
+            [17.7, 3.854, 1.046, 0.2753],
+            [1.185],
+        ],
+        "coefficients": [
+            [0.00071, 0.00547, 0.027837, 0.1048, 0.283062, 0.448719, 0.270952, 0.015458, -0.002585],
+            [
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+            [0.043018, 0.228913, 0.508728, 0.460531],
+            [0.0, 0.0, 0.0, 1.0],
+            [1.0],
+        ],
+    },
+    "F": {
+        "orbitals": ["S", "S", "S", "P", "P", "D"],
+        "exponents": [
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+            [14710.0, 2207.0, 502.8, 142.6, 46.47, 16.7, 6.356, 1.316, 0.3897],
+            [14710.0, 2207.0, 502.8, 142.6, 46.47, 16.7, 6.356, 1.316, 0.3897],
+            [22.67, 4.977, 1.347, 0.3471],
+            [22.67, 4.977, 1.347, 0.3471],
+            [1.64],
+        ],
+        "coefficients": [
+            [
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+            [
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+            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
+            [0.044878, 0.235718, 0.508521, 0.45812],
+            [0.0, 0.0, 0.0, 1.0],
+            [1.0],
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+    },
+    "Ne": {
+        "orbitals": ["S", "S", "S", "P", "P", "D"],
+        "exponents": [
+            [17880.0, 2683.0, 611.5, 173.5, 56.64, 20.42, 7.81, 1.653, 0.4869],
+            [17880.0, 2683.0, 611.5, 173.5, 56.64, 20.42, 7.81, 1.653, 0.4869],
+            [17880.0, 2683.0, 611.5, 173.5, 56.64, 20.42, 7.81, 1.653, 0.4869],
+            [28.39, 6.27, 1.695, 0.4317],
+            [28.39, 6.27, 1.695, 0.4317],
+            [2.202],
+        ],
+        "coefficients": [
+            [
+                0.000738,
+                0.005677,
+                0.028883,
+                0.10854,
+                0.290907,
+                0.448324,
+                0.258026,
+                0.015063,
+                -0.0021,
+            ],
+            [
+                -0.000172,
+                -0.001357,
+                -0.006737,
+                -0.027663,
+                -0.076208,
+                -0.175227,
+                -0.107038,
+                0.56705,
+                0.565216,
+            ],
+            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0],
+            [0.046087, 0.240181, 0.508744, 0.45566],
+            [0.0, 0.0, 0.0, 1.0],
+            [1.0],
+        ],
+    },
+}
+
+basis_sets = {
+    "sto-3g": STO3G,
+    "6-31g": POPLE631G,
+    "6-311g": POPLE6311G,
+    "cc-pvdz": CCPVDZ,
+}
diff --git a/pennylane/qchem/basis_set.py b/pennylane/qchem/basis_set.py
index 5d401a861..16b1204f6 100644
--- a/pennylane/qchem/basis_set.py
+++ b/pennylane/qchem/basis_set.py
@@ -16,7 +16,7 @@ This module contains functions and classes to create a
 :class:`~pennylane.qchem.basis_set.BasisFunction` object from standard basis sets such as STO-3G.
 """
 # pylint: disable=too-few-public-methods
-from .basis_data import POPLE631G, STO3G
+from .basis_data import basis_sets
 
 
 class BasisFunction:
@@ -87,10 +87,13 @@ def atom_basis_data(name, atom):
     >>> print(params)
     [((0, 0, 0), [3.425250914, 0.6239137298, 0.168855404], [0.1543289673, 0.5353281423, 0.4446345422])]
     """
-    basis_sets = {"sto-3g": STO3G, "6-31g": POPLE631G, "STO-3G": STO3G, "6-31G": POPLE631G}
+
+    name = name.lower()
 
     s = [(0, 0, 0)]
     p = [(1, 0, 0), (0, 1, 0), (0, 0, 1)]  # for px, py, pz, respectively
+    # for dxy, dxz, dyz, dxx, dyy, dzz, respectively:
+    d = [(1, 1, 0), (1, 0, 1), (0, 1, 1), (2, 0, 0), (0, 2, 0), (0, 0, 2)]
 
     basis = basis_sets[name][atom]
     params = []
@@ -110,6 +113,12 @@ def atom_basis_data(name, atom):
                             (l, basis["exponents"][i], basis["coefficients"][i + sp_count + 1])
                         )
             sp_count += 1
+        if j == "P":
+            for l in p:
+                params.append((l, basis["exponents"][i], basis["coefficients"][i]))
+        if j == "D":
+            for l in d:
+                params.append((l, basis["exponents"][i], basis["coefficients"][i]))
     return params
 
 
diff --git a/pennylane/qchem/molecule.py b/pennylane/qchem/molecule.py
index 8836ea73c..5ea852ca8 100644
--- a/pennylane/qchem/molecule.py
+++ b/pennylane/qchem/molecule.py
@@ -42,7 +42,7 @@ class Molecule:
             :math:`N_\mathrm{unpaired}` unpaired electrons occupying the HF orbitals. Possible
             values of ``mult`` are :math:`1, 2, 3, \ldots`.
         basis_name (str): Atomic basis set used to represent the molecular orbitals. Currently, the
-            only supported basis sets are 'STO-3G' and '6-31G'.
+            only supported basis sets are 'STO-3G', '6-31G', '6-311G' and 'CC-PVDZ'.
         l (tuple[int]): angular momentum quantum numbers of the basis function
         alpha (array[float]): exponents of the primitive Gaussian functions
         coeff (array[float]): coefficients of the contracted Gaussian functions
@@ -72,8 +72,16 @@ class Molecule:
         normalize=True,
     ):
 
-        if basis_name not in ["sto-3g", "STO-3G", "6-31g", "6-31G"]:
-            raise ValueError("Currently, the only supported basis sets are 'sto-3g' and '6-31g'.")
+        if basis_name.lower() not in [
+            "sto-3g",
+            "6-31g",
+            "6-311g",
+            "cc-pvdz",
+        ]:
+            raise ValueError(
+                "Currently, the only supported basis sets are 'sto-3g', '6-31g', '6-311g' and"
+                " 'cc-pvdz'."
+            )
 
         if set(symbols) - set(atomic_numbers):
             raise ValueError(f"Atoms in {set(symbols) - set(atomic_numbers)} are not supported.")
@@ -82,7 +90,7 @@ class Molecule:
         self.coordinates = coordinates
         self.charge = charge
         self.mult = mult
-        self.basis_name = basis_name
+        self.basis_name = basis_name.lower()
 
         self.n_basis, self.basis_data = mol_basis_data(self.basis_name, self.symbols)
 


Test patch:
diff --git a/tests/qchem/test_basis_set.py b/tests/qchem/test_basis_set.py
index 039b8bf9b..21d09a503 100644
--- a/tests/qchem/test_basis_set.py
+++ b/tests/qchem/test_basis_set.py
@@ -149,6 +149,235 @@ class TestBasis:
                     ),
                 ),
             ),
+            (
+                "6-311g",
+                "O",
+                (
+                    (
+                        (0, 0, 0),  # l
+                        [8588.5, 1297.23, 299.296, 87.3771, 25.6789, 3.74004],  # alpha
+                        [0.00189515, 0.0143859, 0.070732, 0.240001, 0.594797, 0.280802],
+                        # coeff
+                    ),
+                    (
+                        (0, 0, 0),  # l
+                        [42.11750, 9.628370, 2.853320],  # alpha
+                        [0.113889, 0.920811, -0.00327447],
+                        # coeff
+                    ),
+                    (
+                        (1, 0, 0),  # l
+                        [42.11750, 9.628370, 2.853320],  # alpha
+                        [0.0365114, 0.237153, 0.819702],  # coeff
+                    ),
+                    (
+                        (0, 1, 0),  # l
+                        [42.11750, 9.628370, 2.853320],  # alpha
+                        [0.0365114, 0.237153, 0.819702],  # coeff
+                    ),
+                    (
+                        (0, 0, 1),  # l
+                        [42.11750, 9.628370, 2.853320],  # alpha
+                        [0.0365114, 0.237153, 0.819702],  # coeff
+                    ),
+                    (
+                        (0, 0, 0),  # l
+                        [0.905661],  # alpha
+                        [1.000000],  # coeff
+                    ),
+                    (
+                        (1, 0, 0),  # l
+                        [0.905661],  # alpha
+                        [1.000000],  # coeff
+                    ),
+                    (
+                        (0, 1, 0),  # l
+                        [0.905661],  # alpha
+                        [1.000000],  # coeff
+                    ),
+                    (
+                        (0, 0, 1),  # l
+                        [0.905661],  # alpha
+                        [1.000000],  # coeff
+                    ),
+                    (
+                        (0, 0, 0),  # l
+                        [0.255611],  # alpha
+                        [1.000000],  # coeff
+                    ),
+                    (
+                        (1, 0, 0),  # l
+                        [0.255611],  # alpha
+                        [1.000000],  # coeff
+                    ),
+                    (
+                        (0, 1, 0),  # l
+                        [0.255611],  # alpha
+                        [1.000000],  # coeff
+                    ),
+                    (
+                        (0, 0, 1),  # l
+                        [0.255611],  # alpha
+                        [1.000000],  # coeff
+                    ),
+                ),
+            ),
+            (
+                "cc-pvdz",
+                "O",
+                (
+                    (
+                        (0, 0, 0),  # l
+                        [
+                            1.172000e04,
+                            1.759000e03,
+                            4.008000e02,
+                            1.137000e02,
+                            3.703000e01,
+                            1.327000e01,
+                            5.025000e00,
+                            1.013000e00,
+                            3.023000e-01,
+                        ],  # alpha
+                        [
+                            7.100000e-04,
+                            5.470000e-03,
+                            2.783700e-02,
+                            1.048000e-01,
+                            2.830620e-01,
+                            4.487190e-01,
+                            2.709520e-01,
+                            1.545800e-02,
+                            -2.585000e-03,
+                        ],
+                        # coeff
+                    ),
+                    (
+                        (0, 0, 0),  # l
+                        [
+                            1.172000e04,
+                            1.759000e03,
+                            4.008000e02,
+                            1.137000e02,
+                            3.703000e01,
+                            1.327000e01,
+                            5.025000e00,
+                            1.013000e00,
+                            3.023000e-01,
+                        ],  # alpha
+                        [
+                            -1.600000e-04,
+                            -1.263000e-03,
+                            -6.267000e-03,
+                            -2.571600e-02,
+                            -7.092400e-02,
+                            -1.654110e-01,
+                            -1.169550e-01,
+                            5.573680e-01,
+                            5.727590e-01,
+                        ],
+                        # coeff
+                    ),
+                    (
+                        (0, 0, 0),  # l
+                        [
+                            1.172000e04,
+                            1.759000e03,
+                            4.008000e02,
+                            1.137000e02,
+                            3.703000e01,
+                            1.327000e01,
+                            5.025000e00,
+                            1.013000e00,
+                            3.023000e-01,
+                        ],  # alpha
+                        [
+                            0.000000e00,
+                            0.000000e00,
+                            0.000000e00,
+                            0.000000e00,
+                            0.000000e00,
+                            0.000000e00,
+                            0.000000e00,
+                            0.000000e00,
+                            1.000000e00,
+                        ],
+                        # coeff
+                    ),
+                    (
+                        (1, 0, 0),  # l
+                        [1.770000e01, 3.854000e00, 1.046000e00, 2.753000e-01],
+                        # alpha
+                        [4.301800e-02, 2.289130e-01, 5.087280e-01, 4.605310e-01],
+                        # coeff
+                    ),
+                    (
+                        (0, 1, 0),  # l
+                        [1.770000e01, 3.854000e00, 1.046000e00, 2.753000e-01],
+                        # alpha
+                        [4.301800e-02, 2.289130e-01, 5.087280e-01, 4.605310e-01],
+                        # coeff
+                    ),
+                    (
+                        (0, 0, 1),  # l
+                        [1.770000e01, 3.854000e00, 1.046000e00, 2.753000e-01],
+                        # alpha
+                        [4.301800e-02, 2.289130e-01, 5.087280e-01, 4.605310e-01],
+                        # coeff
+                    ),
+                    (
+                        (1, 0, 0),  # l
+                        [1.770000e01, 3.854000e00, 1.046000e00, 2.753000e-01],
+                        # alpha
+                        [0.000000e00, 0.000000e00, 0.000000e00, 1.000000e00],
+                        # coeff
+                    ),
+                    (
+                        (0, 1, 0),  # l
+                        [1.770000e01, 3.854000e00, 1.046000e00, 2.753000e-01],
+                        # alpha
+                        [0.000000e00, 0.000000e00, 0.000000e00, 1.000000e00],
+                        # coeff
+                    ),
+                    (
+                        (0, 0, 1),  # l
+                        [1.770000e01, 3.854000e00, 1.046000e00, 2.753000e-01],
+                        # alpha
+                        [0.000000e00, 0.000000e00, 0.000000e00, 1.000000e00],
+                        # coeff
+                    ),
+                    (
+                        (1, 1, 0),  # l
+                        [1.185000e00],  # alpha
+                        [1.0000000],  # coeff
+                    ),
+                    (
+                        (1, 0, 1),  # l
+                        [1.185000e00],  # alpha
+                        [1.0000000],  # coeff
+                    ),
+                    (
+                        (0, 1, 1),  # l
+                        [1.185000e00],  # alpha
+                        [1.0000000],  # coeff
+                    ),
+                    (
+                        (2, 0, 0),  # l
+                        [1.185000e00],  # alpha
+                        [1.0000000],  # coeff
+                    ),
+                    (
+                        (0, 2, 0),  # l
+                        [1.185000e00],  # alpha
+                        [1.0000000],  # coeff
+                    ),
+                    (
+                        (0, 0, 2),  # l
+                        [1.185000e00],  # alpha
+                        [1.0000000],  # coeff
+                    ),
+                ),
+            ),
         ],
     )
     def test_atom_basis_data(self, basis_name, atom_name, params_ref):
diff --git a/tests/qchem/test_hartree_fock.py b/tests/qchem/test_hartree_fock.py
index 16f297ed2..1cdb8f6e6 100644
--- a/tests/qchem/test_hartree_fock.py
+++ b/tests/qchem/test_hartree_fock.py
@@ -93,6 +93,22 @@ def test_scf(symbols, geometry, v_fock, coeffs, fock_matrix, h_core, repulsion_t
             # HF energy computed with pyscf using scf.hf.SCF(mol_pyscf).kernel()
             np.array([-2.83655236013837]),
         ),
+        (
+            ["H", "He"],
+            np.array([[1.0, 0.0, 0.0], [0.0, 0.0, 0.0]], requires_grad=False),
+            1,
+            "6-311G",
+            # HF energy computed with pyscf using scf.hf.SCF(mol_pyscf).kernel()
+            np.array([-2.84429553346549]),
+        ),
+        (
+            ["H", "He"],
+            np.array([[1.0, 0.0, 0.0], [0.0, 0.0, 0.0]], requires_grad=False),
+            1,
+            "cc-pvdz",
+            # HF energy computed with pyscf using scf.hf.SCF(mol_pyscf).kernel()
+            np.array([-2.84060925839206]),
+        ),
     ],
 )
 def test_hf_energy(symbols, geometry, charge, basis_name, e_ref):
diff --git a/tests/qchem/test_molecule.py b/tests/qchem/test_molecule.py
index 5a9883e26..42a4cbbc0 100644
--- a/tests/qchem/test_molecule.py
+++ b/tests/qchem/test_molecule.py
@@ -44,7 +44,7 @@ class TestMolecule:
     def test_basis_error(self, symbols, geometry):
         r"""Test that an error is raised if a wrong basis set name is entered."""
         with pytest.raises(ValueError, match="Currently, the only supported basis sets"):
-            qchem.Molecule(symbols, geometry, basis_name="6-311g")
+            qchem.Molecule(symbols, geometry, basis_name="6-3_1_g")
 
     @pytest.mark.parametrize(
         ("symbols", "geometry"),