Merge pull request #312 from susilehtola/positronic_basis

Include positronic basis sets of Moncada et al
MolSSI-BSE · Nov 26, 2024 · dbc1316 · dbc1316
2 parents 4fabcd5 + 6cd5b97
commit dbc1316
Show file tree

Hide file tree

Showing 17 changed files with 955 additions and 0 deletions.
diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json
@@ -37835,6 +37835,84 @@
       }
     }
   },
+  "psx-dz": {
+    "display_name": "PsX-DZ",
+    "other_names": [],
+    "description": "Even-tempered PsX-DZ positronic basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "psx-dz",
+    "relpath": "",
+    "family": "psx",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "psx-dz.1.table.json",
+        "revdesc": "Data from supporting information",
+        "revdate": "2024-07-30",
+        "elements": [
+          "1"
+        ]
+      }
+    }
+  },
+  "psx-qz": {
+    "display_name": "PsX-QZ",
+    "other_names": [],
+    "description": "Even-tempered PsX-QZ positronic basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "psx-qz",
+    "relpath": "",
+    "family": "psx",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "psx-qz.1.table.json",
+        "revdesc": "Data from supporting information",
+        "revdate": "2024-07-30",
+        "elements": [
+          "1"
+        ]
+      }
+    }
+  },
+  "psx-tz": {
+    "display_name": "PsX-TZ",
+    "other_names": [],
+    "description": "Even-tempered PsX-TZ positronic basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "psx-tz",
+    "relpath": "",
+    "family": "psx",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "psx-tz.1.table.json",
+        "revdesc": "Data from supporting information",
+        "revdate": "2024-07-30",
+        "elements": [
+          "1"
+        ]
+      }
+    }
+  },
   "pt - mdzp": {
     "display_name": "Pt - mDZP",
     "other_names": [],

diff --git a/basis_set_exchange/data/REFERENCES.json b/basis_set_exchange/data/REFERENCES.json
@@ -3357,6 +3357,22 @@
     "year": "2003",
     "doi": "10.1063/1.1563619"
   },
+  "moncada2020a": {
+    "_entry_type": "article",
+    "authors": [
+      "Moncada, Félix",
+      "Pedraza-González, Laura",
+      "Charry, Jorge",
+      "Varella, Márcio T. do N.",
+      "Reyes, Andrés"
+    ],
+    "title": " Covalent bonds in positron dihalides",
+    "journal": "Chem. Sci.",
+    "volume": "11",
+    "pages": "44-52",
+    "year": "2020",
+    "doi": "10.1039/C9SC04433G"
+  },
   "moritz2007a": {
     "_entry_type": "article",
     "authors": [

diff --git a/basis_set_exchange/data/psx-dz.1.table.json b/basis_set_exchange/data/psx-dz.1.table.json
@@ -0,0 +1,11 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "table",
+    "schema_version": "0.1"
+  },
+  "revision_description": "Data from supporting information",
+  "revision_date": "2024-07-30",
+  "elements": {
+    "1": "psx/psx-dz.1.element.json"
+  }
+}
diff --git a/basis_set_exchange/data/psx-dz.metadata.json b/basis_set_exchange/data/psx-dz.metadata.json
@@ -0,0 +1,14 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "metadata",
+    "schema_version": "0.1"
+  },
+  "names": [
+    "PsX-DZ"
+  ],
+  "tags": [],
+  "family": "psx",
+  "description": "Even-tempered PsX-DZ positronic basis",
+  "role": "orbital",
+  "auxiliaries": {}
+}
diff --git a/basis_set_exchange/data/psx-qz.1.table.json b/basis_set_exchange/data/psx-qz.1.table.json
@@ -0,0 +1,11 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "table",
+    "schema_version": "0.1"
+  },
+  "revision_description": "Data from supporting information",
+  "revision_date": "2024-07-30",
+  "elements": {
+    "1": "psx/psx-qz.1.element.json"
+  }
+}
diff --git a/basis_set_exchange/data/psx-qz.metadata.json b/basis_set_exchange/data/psx-qz.metadata.json
@@ -0,0 +1,14 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "metadata",
+    "schema_version": "0.1"
+  },
+  "names": [
+    "PsX-QZ"
+  ],
+  "tags": [],
+  "family": "psx",
+  "description": "Even-tempered PsX-QZ positronic basis",
+  "role": "orbital",
+  "auxiliaries": {}
+}
diff --git a/basis_set_exchange/data/psx-tz.1.table.json b/basis_set_exchange/data/psx-tz.1.table.json
@@ -0,0 +1,11 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "table",
+    "schema_version": "0.1"
+  },
+  "revision_description": "Data from supporting information",
+  "revision_date": "2024-07-30",
+  "elements": {
+    "1": "psx/psx-tz.1.element.json"
+  }
+}
diff --git a/basis_set_exchange/data/psx-tz.metadata.json b/basis_set_exchange/data/psx-tz.metadata.json
@@ -0,0 +1,14 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "metadata",
+    "schema_version": "0.1"
+  },
+  "names": [
+    "PsX-TZ"
+  ],
+  "tags": [],
+  "family": "psx",
+  "description": "Even-tempered PsX-TZ positronic basis",
+  "role": "orbital",
+  "auxiliaries": {}
+}
diff --git a/basis_set_exchange/data/psx/psx-dz.1.element.json b/basis_set_exchange/data/psx/psx-dz.1.element.json
@@ -0,0 +1,15 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "element",
+    "schema_version": "0.1"
+  },
+  "name": "PsX-DZ",
+  "description": "Even-tempered PsX-DZ positronic basis",
+  "elements": {
+    "1": {
+      "components": [
+        "psx/psx-dz.1.json"
+      ]
+    }
+  }
+}
diff --git a/basis_set_exchange/data/psx/psx-dz.1.json b/basis_set_exchange/data/psx/psx-dz.1.json
@@ -0,0 +1,167 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "component",
+    "schema_version": "0.1"
+  },
+  "description": "Even-tempered PsX-DZ positronic basis",
+  "data_source": "Data from supporting information",
+  "elements": {
+    "1": {
+      "references": [
+        "moncada2020a"
+      ],
+      "electron_shells": [
+        {
+          "function_type": "gto",
+          "region": "",
+          "angular_momentum": [
+            0
+          ],
+          "exponents": [
+            "1.900000000e-02"
+          ],
+          "coefficients": [
+            [
+              "1.0"
+            ]
+          ]
+        },
+        {
+          "function_type": "gto",
+          "region": "",
+          "angular_momentum": [
+            0
+          ],
+          "exponents": [
+            "5.194600000e-02"
+          ],
+          "coefficients": [
+            [
+              "1.0"
+            ]
+          ]
+        },
+        {
+          "function_type": "gto",
+          "region": "",
+          "angular_momentum": [
+            0
+          ],
+          "exponents": [
+            "1.420203640e-01"
+          ],
+          "coefficients": [
+            [
+              "1.0"
+            ]
+          ]
+        },
+        {
+          "function_type": "gto",
+          "region": "",
+          "angular_momentum": [
+            0
+          ],
+          "exponents": [
+            "3.882836752e-01"
+          ],
+          "coefficients": [
+            [
+              "1.0"
+            ]
+          ]
+        },
+        {
+          "function_type": "gto",
+          "region": "",
+          "angular_momentum": [
+            0
+          ],
+          "exponents": [
+            "1.061567568e+00"
+          ],
+          "coefficients": [
+            [
+              "1.0"
+            ]
+          ]
+        },
+        {
+          "function_type": "gto",
+          "region": "",
+          "angular_momentum": [
+            1
+          ],
+          "exponents": [
+            "5.910000000e-02"
+          ],
+          "coefficients": [
+            [
+              "1.0"
+            ]
+          ]
+        },
+        {
+          "function_type": "gto",
+          "region": "",
+          "angular_momentum": [
+            1
+          ],
+          "exponents": [
+            "1.612839000e-01"
+          ],
+          "coefficients": [
+            [
+              "1.0"
+            ]
+          ]
+        },
+        {
+          "function_type": "gto",
+          "region": "",
+          "angular_momentum": [
+            1
+          ],
+          "exponents": [
+            "4.401437631e-01"
+          ],
+          "coefficients": [
+            [
+              "1.0"
+            ]
+          ]
+        },
+        {
+          "function_type": "gto_spherical",
+          "region": "",
+          "angular_momentum": [
+            2
+          ],
+          "exponents": [
+            "1.165000000e-01"
+          ],
+          "coefficients": [
+            [
+              "1.0"
+            ]
+          ]
+        },
+        {
+          "function_type": "gto_spherical",
+          "region": "",
+          "angular_momentum": [
+            2
+          ],
+          "exponents": [
+            "3.128025000e-01"
+          ],
+          "coefficients": [
+            [
+              "1.0"
+            ]
+          ]
+        }
+      ]
+    }
+  }
+}
diff --git a/basis_set_exchange/data/psx/psx-qz.1.element.json b/basis_set_exchange/data/psx/psx-qz.1.element.json
@@ -0,0 +1,15 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "element",
+    "schema_version": "0.1"
+  },
+  "name": "PsX-QZ",
+  "description": "Even-tempered PsX-QZ positronic basis",
+  "elements": {
+    "1": {
+      "components": [
+        "psx/psx-qz.1.json"
+      ]
+    }
+  }
+}