Include protonic basis sets by Yu, Pavosevic and Hammes-Schiffer

MolSSI-BSE · Jan 23, 2024 · 3671a04 · 3671a04
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diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json
@@ -34282,6 +34282,266 @@
       }
     }
   },
+  "pb4-d": {
+    "display_name": "PB4-D",
+    "other_names": [],
+    "description": "PB4-D protonic basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "pb4-d",
+    "relpath": "",
+    "family": "pb",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "pb4-d.1.table.json",
+        "revdesc": "Data from Table I",
+        "revdate": "2024-01-23",
+        "elements": [
+          "1"
+        ]
+      }
+    }
+  },
+  "pb4-f1": {
+    "display_name": "PB4-F1",
+    "other_names": [],
+    "description": "PB4-F1 protonic basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "pb4-f1",
+    "relpath": "",
+    "family": "pb",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "pb4-f1.1.table.json",
+        "revdesc": "Data from Table I",
+        "revdate": "2024-01-23",
+        "elements": [
+          "1"
+        ]
+      }
+    }
+  },
+  "pb4-f2": {
+    "display_name": "PB4-F2",
+    "other_names": [],
+    "description": "PB4-F2 protonic basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "pb4-f2",
+    "relpath": "",
+    "family": "pb",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "pb4-f2.1.table.json",
+        "revdesc": "Data from Table I",
+        "revdate": "2024-01-23",
+        "elements": [
+          "1"
+        ]
+      }
+    }
+  },
+  "pb5-d": {
+    "display_name": "PB5-D",
+    "other_names": [],
+    "description": "PB5-D protonic basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "pb5-d",
+    "relpath": "",
+    "family": "pb",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "pb5-d.1.table.json",
+        "revdesc": "Data from Table I",
+        "revdate": "2024-01-23",
+        "elements": [
+          "1"
+        ]
+      }
+    }
+  },
+  "pb5-f": {
+    "display_name": "PB5-F",
+    "other_names": [],
+    "description": "PB5-F protonic basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "pb5-f",
+    "relpath": "",
+    "family": "pb",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "pb5-f.1.table.json",
+        "revdesc": "Data from Table I",
+        "revdate": "2024-01-23",
+        "elements": [
+          "1"
+        ]
+      }
+    }
+  },
+  "pb5-g": {
+    "display_name": "PB5-G",
+    "other_names": [],
+    "description": "PB5-G protonic basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "pb5-g",
+    "relpath": "",
+    "family": "pb",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "pb5-g.1.table.json",
+        "revdesc": "Data from Table I",
+        "revdate": "2024-01-23",
+        "elements": [
+          "1"
+        ]
+      }
+    }
+  },
+  "pb6-d": {
+    "display_name": "PB6-D",
+    "other_names": [],
+    "description": "PB6-D protonic basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "pb6-d",
+    "relpath": "",
+    "family": "pb",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "pb6-d.1.table.json",
+        "revdesc": "Data from Table I",
+        "revdate": "2024-01-23",
+        "elements": [
+          "1"
+        ]
+      }
+    }
+  },
+  "pb6-f": {
+    "display_name": "PB6-F",
+    "other_names": [],
+    "description": "PB6-F protonic basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "pb6-f",
+    "relpath": "",
+    "family": "pb",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "pb6-f.1.table.json",
+        "revdesc": "Data from Table I",
+        "revdate": "2024-01-23",
+        "elements": [
+          "1"
+        ]
+      }
+    }
+  },
+  "pb6-g": {
+    "display_name": "PB6-G",
+    "other_names": [],
+    "description": "PB6-G protonic basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "pb6-g",
+    "relpath": "",
+    "family": "pb",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "pb6-g.1.table.json",
+        "revdesc": "Data from Table I",
+        "revdate": "2024-01-23",
+        "elements": [
+          "1"
+        ]
+      }
+    }
+  },
+  "pb6-h": {
+    "display_name": "PB6-H",
+    "other_names": [],
+    "description": "PB6-H protonic basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "pb6-h",
+    "relpath": "",
+    "family": "pb",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "pb6-h.1.table.json",
+        "revdesc": "Data from Table I",
+        "revdate": "2024-01-23",
+        "elements": [
+          "1"
+        ]
+      }
+    }
+  },
   "pc-0": {
     "display_name": "pc-0",
     "other_names": [],

diff --git a/basis_set_exchange/data/REFERENCES.json b/basis_set_exchange/data/REFERENCES.json
@@ -5404,6 +5404,20 @@
     "year": "2009",
     "doi": "10.1016/j.cplett.2009.06.003"
   },
+  "yu2020a": {
+    "_entry_type": "article",
+    "authors": [
+      "Yu, Qi",
+      "Pavošević, Fabijan",
+      "Hammes-Schiffer, Sharon"
+    ],
+    "title": "Development of nuclear basis sets for multicomponent quantum chemistry methods",
+    "journal": "J. Chem. Phys.",
+    "volume": "152",
+    "pages": "244123",
+    "year": "2020",
+    "doi": "10.1063/5.0009233"
+  },
   "zheng2011a": {
     "_entry_type": "article",
     "authors": [

diff --git a/basis_set_exchange/data/pb/pb4-d.1.element.json b/basis_set_exchange/data/pb/pb4-d.1.element.json
@@ -0,0 +1,15 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "element",
+    "schema_version": "0.1"
+  },
+  "name": "PB4-D",
+  "description": "PB4-D protonic basis",
+  "elements": {
+    "1": {
+      "components": [
+        "pb/pb4-d.1.json"
+      ]
+    }
+  }
+}