Merge pull request #311 from susilehtola/zap

nZaP basis sets of Zhong, Barnes and Petersson
MolSSI-BSE · Jul 29, 2024 · 439a987 · 439a987
2 parents 422374f + e648538
commit 439a987
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diff --git a/basis_set_exchange/data/2zap.1.table.json b/basis_set_exchange/data/2zap.1.table.json
@@ -0,0 +1,15 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "table",
+    "schema_version": "0.1"
+  },
+  "revision_description": "Data from Supplementary Material",
+  "revision_date": "2024-07-15",
+  "elements": {
+    "1": "ranasinghe/2zap.1.element.json",
+    "6": "ranasinghe/2zap.1.element.json",
+    "7": "ranasinghe/2zap.1.element.json",
+    "8": "ranasinghe/2zap.1.element.json",
+    "9": "ranasinghe/2zap.1.element.json"
+  }
+}
diff --git a/basis_set_exchange/data/2zap.metadata.json b/basis_set_exchange/data/2zap.metadata.json
@@ -0,0 +1,14 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "metadata",
+    "schema_version": "0.1"
+  },
+  "names": [
+    "2ZaP"
+  ],
+  "tags": [],
+  "family": "ranasinghe",
+  "description": "2ZaP basis set of Zhong, Barnes, and Petersson",
+  "role": "orbital",
+  "auxiliaries": {}
+}
diff --git a/basis_set_exchange/data/3zap.1.table.json b/basis_set_exchange/data/3zap.1.table.json
@@ -0,0 +1,15 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "table",
+    "schema_version": "0.1"
+  },
+  "revision_description": "Data from Supplementary Material",
+  "revision_date": "2024-07-15",
+  "elements": {
+    "1": "ranasinghe/3zap.1.element.json",
+    "6": "ranasinghe/3zap.1.element.json",
+    "7": "ranasinghe/3zap.1.element.json",
+    "8": "ranasinghe/3zap.1.element.json",
+    "9": "ranasinghe/3zap.1.element.json"
+  }
+}
diff --git a/basis_set_exchange/data/3zap.metadata.json b/basis_set_exchange/data/3zap.metadata.json
@@ -0,0 +1,14 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "metadata",
+    "schema_version": "0.1"
+  },
+  "names": [
+    "3ZaP"
+  ],
+  "tags": [],
+  "family": "ranasinghe",
+  "description": "3ZaP basis set of Zhong, Barnes, and Petersson",
+  "role": "orbital",
+  "auxiliaries": {}
+}
diff --git a/basis_set_exchange/data/4zap.1.table.json b/basis_set_exchange/data/4zap.1.table.json
@@ -0,0 +1,15 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "table",
+    "schema_version": "0.1"
+  },
+  "revision_description": "Data from Supplementary Material",
+  "revision_date": "2024-07-15",
+  "elements": {
+    "1": "ranasinghe/4zap.1.element.json",
+    "6": "ranasinghe/4zap.1.element.json",
+    "7": "ranasinghe/4zap.1.element.json",
+    "8": "ranasinghe/4zap.1.element.json",
+    "9": "ranasinghe/4zap.1.element.json"
+  }
+}
diff --git a/basis_set_exchange/data/4zap.metadata.json b/basis_set_exchange/data/4zap.metadata.json
@@ -0,0 +1,14 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "metadata",
+    "schema_version": "0.1"
+  },
+  "names": [
+    "4ZaP"
+  ],
+  "tags": [],
+  "family": "ranasinghe",
+  "description": "4ZaP basis set of Zhong, Barnes, and Petersson",
+  "role": "orbital",
+  "auxiliaries": {}
+}
diff --git a/basis_set_exchange/data/5zap.1.table.json b/basis_set_exchange/data/5zap.1.table.json
@@ -0,0 +1,15 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "table",
+    "schema_version": "0.1"
+  },
+  "revision_description": "Data from Supplementary Material",
+  "revision_date": "2024-07-15",
+  "elements": {
+    "1": "ranasinghe/5zap.1.element.json",
+    "6": "ranasinghe/5zap.1.element.json",
+    "7": "ranasinghe/5zap.1.element.json",
+    "8": "ranasinghe/5zap.1.element.json",
+    "9": "ranasinghe/5zap.1.element.json"
+  }
+}
diff --git a/basis_set_exchange/data/5zap.metadata.json b/basis_set_exchange/data/5zap.metadata.json
@@ -0,0 +1,14 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "metadata",
+    "schema_version": "0.1"
+  },
+  "names": [
+    "5ZaP"
+  ],
+  "tags": [],
+  "family": "ranasinghe",
+  "description": "5ZaP basis set of Zhong, Barnes, and Petersson",
+  "role": "orbital",
+  "auxiliaries": {}
+}
diff --git a/basis_set_exchange/data/6zap.1.table.json b/basis_set_exchange/data/6zap.1.table.json
@@ -0,0 +1,15 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "table",
+    "schema_version": "0.1"
+  },
+  "revision_description": "Data from Supplementary Material",
+  "revision_date": "2024-07-15",
+  "elements": {
+    "1": "ranasinghe/6zap.1.element.json",
+    "6": "ranasinghe/6zap.1.element.json",
+    "7": "ranasinghe/6zap.1.element.json",
+    "8": "ranasinghe/6zap.1.element.json",
+    "9": "ranasinghe/6zap.1.element.json"
+  }
+}
diff --git a/basis_set_exchange/data/6zap.metadata.json b/basis_set_exchange/data/6zap.metadata.json
@@ -0,0 +1,14 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "metadata",
+    "schema_version": "0.1"
+  },
+  "names": [
+    "6ZaP"
+  ],
+  "tags": [],
+  "family": "ranasinghe",
+  "description": "6ZaP basis set of Zhong, Barnes, and Petersson",
+  "role": "orbital",
+  "auxiliaries": {}
+}
diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json
@@ -1,4 +1,34 @@
 {
+  "2zap": {
+    "display_name": "2ZaP",
+    "other_names": [],
+    "description": "2ZaP basis set of Zhong, Barnes, and Petersson",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "2zap",
+    "relpath": "",
+    "family": "ranasinghe",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "2zap.1.table.json",
+        "revdesc": "Data from Supplementary Material",
+        "revdate": "2024-07-15",
+        "elements": [
+          "1",
+          "6",
+          "7",
+          "8",
+          "9"
+        ]
+      }
+    }
+  },
   "2zapa-nr": {
     "display_name": "2ZaPa-NR",
     "other_names": [],
@@ -277,6 +307,36 @@
       }
     }
   },
+  "3zap": {
+    "display_name": "3ZaP",
+    "other_names": [],
+    "description": "3ZaP basis set of Zhong, Barnes, and Petersson",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "3zap",
+    "relpath": "",
+    "family": "ranasinghe",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "3zap.1.table.json",
+        "revdesc": "Data from Supplementary Material",
+        "revdate": "2024-07-15",
+        "elements": [
+          "1",
+          "6",
+          "7",
+          "8",
+          "9"
+        ]
+      }
+    }
+  },
   "3zapa-nr": {
     "display_name": "3ZaPa-NR",
     "other_names": [],
@@ -468,6 +528,36 @@
       }
     }
   },
+  "4zap": {
+    "display_name": "4ZaP",
+    "other_names": [],
+    "description": "4ZaP basis set of Zhong, Barnes, and Petersson",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "4zap",
+    "relpath": "",
+    "family": "ranasinghe",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "4zap.1.table.json",
+        "revdesc": "Data from Supplementary Material",
+        "revdate": "2024-07-15",
+        "elements": [
+          "1",
+          "6",
+          "7",
+          "8",
+          "9"
+        ]
+      }
+    }
+  },
   "4zapa-nr": {
     "display_name": "4ZaPa-NR",
     "other_names": [],
@@ -632,6 +722,36 @@
       }
     }
   },
+  "5zap": {
+    "display_name": "5ZaP",
+    "other_names": [],
+    "description": "5ZaP basis set of Zhong, Barnes, and Petersson",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "5zap",
+    "relpath": "",
+    "family": "ranasinghe",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "5zap.1.table.json",
+        "revdesc": "Data from Supplementary Material",
+        "revdate": "2024-07-15",
+        "elements": [
+          "1",
+          "6",
+          "7",
+          "8",
+          "9"
+        ]
+      }
+    }
+  },
   "5zapa-nr": {
     "display_name": "5ZaPa-NR",
     "other_names": [],
@@ -2731,6 +2851,36 @@
       }
     }
   },
+  "6zap": {
+    "display_name": "6ZaP",
+    "other_names": [],
+    "description": "6ZaP basis set of Zhong, Barnes, and Petersson",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "6zap",
+    "relpath": "",
+    "family": "ranasinghe",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "6zap.1.table.json",
+        "revdesc": "Data from Supplementary Material",
+        "revdate": "2024-07-15",
+        "elements": [
+          "1",
+          "6",
+          "7",
+          "8",
+          "9"
+        ]
+      }
+    }
+  },
   "6zapa-nr": {
     "display_name": "6ZaPa-NR",
     "other_names": [],

diff --git a/basis_set_exchange/data/REFERENCES.json b/basis_set_exchange/data/REFERENCES.json
@@ -5448,6 +5448,20 @@
     "year": "2011",
     "doi": "10.1007/s00214-010-0846-z"
   },
+  "zhong2008a": {
+    "_entry_type": "article",
+    "authors": [
+      "Zhong, Shijun",
+      "Barnes, Ericka C.",
+      "Petersson, George A."
+    ],
+    "title": "Uniformly convergent n-tuple-ζ augmented polarized (nZaP) basis sets for complete basis set extrapolations. I. Self-consistent field energies",
+    "journal": "J. Chem. Phys.",
+    "volume": "129",
+    "pages": "184116",
+    "year": "2008",
+    "doi": "10.1063/1.3009651"
+  },
   "zobel2020a": {
     "_entry_type": "article",
     "authors": [