Merge pull request #278 from susilehtola/sigma

Fixes issues in Molpro reader and adds sigma basis sets
MolSSI-BSE · Aug 3, 2023 · c90748d · c90748d
2 parents 47dbc3d + 0ded618
commit c90748d
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Showing 34 changed files with 14,457 additions and 9 deletions.
diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json
@@ -7421,6 +7421,111 @@
       }
     }
   },
+  "asigmadz": {
+    "display_name": "asigmaDZ",
+    "other_names": [],
+    "description": "{} basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "asigmaDZ",
+    "relpath": "",
+    "family": "sigmanz",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "asigmaDZ.1.table.json",
+        "revdesc": "Data from supporting information",
+        "revdate": "2023-07-02",
+        "elements": [
+          "1",
+          "2",
+          "3",
+          "4",
+          "5",
+          "6",
+          "7",
+          "8",
+          "9",
+          "10"
+        ]
+      }
+    }
+  },
+  "asigmaqz": {
+    "display_name": "asigmaQZ",
+    "other_names": [],
+    "description": "{} basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "asigmaQZ",
+    "relpath": "",
+    "family": "sigmanz",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "asigmaQZ.1.table.json",
+        "revdesc": "Data from supporting information",
+        "revdate": "2023-07-02",
+        "elements": [
+          "1",
+          "2",
+          "3",
+          "4",
+          "5",
+          "6",
+          "7",
+          "8",
+          "9",
+          "10"
+        ]
+      }
+    }
+  },
+  "asigmatz": {
+    "display_name": "asigmaTZ",
+    "other_names": [],
+    "description": "{} basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "asigmaTZ",
+    "relpath": "",
+    "family": "sigmanz",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "asigmaTZ.1.table.json",
+        "revdesc": "Data from supporting information",
+        "revdate": "2023-07-02",
+        "elements": [
+          "1",
+          "2",
+          "3",
+          "4",
+          "5",
+          "6",
+          "7",
+          "8",
+          "9",
+          "10"
+        ]
+      }
+    }
+  },
   "atzp-zora": {
     "display_name": "ATZP-ZORA",
     "other_names": [],
@@ -41451,6 +41556,41 @@
       }
     }
   },
+  "sigmadz": {
+    "display_name": "sigmaDZ",
+    "other_names": [],
+    "description": "{} basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "sigmaDZ",
+    "relpath": "",
+    "family": "sigmanz",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "sigmaDZ.1.table.json",
+        "revdesc": "Data from supporting information",
+        "revdate": "2023-07-02",
+        "elements": [
+          "1",
+          "2",
+          "3",
+          "4",
+          "5",
+          "6",
+          "7",
+          "8",
+          "9",
+          "10"
+        ]
+      }
+    }
+  },
   "sigmadzhf": {
     "display_name": "sigmaDZHF",
     "other_names": [],
@@ -41484,6 +41624,41 @@
       }
     }
   },
+  "sigmaqz": {
+    "display_name": "sigmaQZ",
+    "other_names": [],
+    "description": "{} basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "sigmaQZ",
+    "relpath": "",
+    "family": "sigmanz",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "sigmaQZ.1.table.json",
+        "revdesc": "Data from supporting information",
+        "revdate": "2023-07-02",
+        "elements": [
+          "1",
+          "2",
+          "3",
+          "4",
+          "5",
+          "6",
+          "7",
+          "8",
+          "9",
+          "10"
+        ]
+      }
+    }
+  },
   "sigmaszhf": {
     "display_name": "sigmaSZHF",
     "other_names": [],
@@ -41517,6 +41692,41 @@
       }
     }
   },
+  "sigmatz": {
+    "display_name": "sigmaTZ",
+    "other_names": [],
+    "description": "{} basis",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "sigmaTZ",
+    "relpath": "",
+    "family": "sigmanz",
+    "role": "orbital",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "sigmaTZ.1.table.json",
+        "revdesc": "Data from supporting information",
+        "revdate": "2023-07-02",
+        "elements": [
+          "1",
+          "2",
+          "3",
+          "4",
+          "5",
+          "6",
+          "7",
+          "8",
+          "9",
+          "10"
+        ]
+      }
+    }
+  },
   "sigmatzhf": {
     "display_name": "sigmaTZHF",
     "other_names": [],

diff --git a/basis_set_exchange/data/REFERENCES.json b/basis_set_exchange/data/REFERENCES.json
@@ -3100,6 +3100,21 @@
     "year": "2006",
     "doi": "10.1063/1.2148945"
   },
+  "lopez2023a": {
+    "_entry_type": "article",
+    "authors": [
+      "López, Ignacio Ema",
+      "Moreno, Guillermo Ramírez",
+      "Fernández, Rafael López",
+      "de la Vega, José Manuel García"
+    ],
+    "title": "Serially improved GTOs for molecular applications (SIGMA): Basis sets from H to Ne",
+    "journal": "J. Chem. Phys.",
+    "volume": "158",
+    "pages": "244112",
+    "year": "2023",
+    "doi": "10.1063/5.0150615"
+  },
   "lu2016a": {
     "_entry_type": "article",
     "authors": [

diff --git a/basis_set_exchange/data/asigmaDZ.1.table.json b/basis_set_exchange/data/asigmaDZ.1.table.json
@@ -0,0 +1,20 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "table",
+    "schema_version": "0.1"
+  },
+  "revision_description": "Data from supporting information",
+  "revision_date": "2023-07-02",
+  "elements": {
+    "1": "sigmaNZ/asigmaDZ.1.element.json",
+    "2": "sigmaNZ/asigmaDZ.1.element.json",
+    "3": "sigmaNZ/asigmaDZ.1.element.json",
+    "4": "sigmaNZ/asigmaDZ.1.element.json",
+    "5": "sigmaNZ/asigmaDZ.1.element.json",
+    "6": "sigmaNZ/asigmaDZ.1.element.json",
+    "7": "sigmaNZ/asigmaDZ.1.element.json",
+    "8": "sigmaNZ/asigmaDZ.1.element.json",
+    "9": "sigmaNZ/asigmaDZ.1.element.json",
+    "10": "sigmaNZ/asigmaDZ.1.element.json"
+  }
+}
diff --git a/basis_set_exchange/data/asigmaDZ.metadata.json b/basis_set_exchange/data/asigmaDZ.metadata.json
@@ -0,0 +1,14 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "metadata",
+    "schema_version": "0.1"
+  },
+  "names": [
+    "asigmaDZ"
+  ],
+  "tags": [],
+  "family": "sigmanz",
+  "description": "{} basis",
+  "role": "orbital",
+  "auxiliaries": {}
+}
diff --git a/basis_set_exchange/data/asigmaQZ.1.table.json b/basis_set_exchange/data/asigmaQZ.1.table.json
@@ -0,0 +1,20 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "table",
+    "schema_version": "0.1"
+  },
+  "revision_description": "Data from supporting information",
+  "revision_date": "2023-07-02",
+  "elements": {
+    "1": "sigmaNZ/asigmaQZ.1.element.json",
+    "2": "sigmaNZ/asigmaQZ.1.element.json",
+    "3": "sigmaNZ/asigmaQZ.1.element.json",
+    "4": "sigmaNZ/asigmaQZ.1.element.json",
+    "5": "sigmaNZ/asigmaQZ.1.element.json",
+    "6": "sigmaNZ/asigmaQZ.1.element.json",
+    "7": "sigmaNZ/asigmaQZ.1.element.json",
+    "8": "sigmaNZ/asigmaQZ.1.element.json",
+    "9": "sigmaNZ/asigmaQZ.1.element.json",
+    "10": "sigmaNZ/asigmaQZ.1.element.json"
+  }
+}
diff --git a/basis_set_exchange/data/asigmaQZ.metadata.json b/basis_set_exchange/data/asigmaQZ.metadata.json
@@ -0,0 +1,14 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "metadata",
+    "schema_version": "0.1"
+  },
+  "names": [
+    "asigmaQZ"
+  ],
+  "tags": [],
+  "family": "sigmanz",
+  "description": "{} basis",
+  "role": "orbital",
+  "auxiliaries": {}
+}
diff --git a/basis_set_exchange/data/asigmaTZ.1.table.json b/basis_set_exchange/data/asigmaTZ.1.table.json
@@ -0,0 +1,20 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "table",
+    "schema_version": "0.1"
+  },
+  "revision_description": "Data from supporting information",
+  "revision_date": "2023-07-02",
+  "elements": {
+    "1": "sigmaNZ/asigmaTZ.1.element.json",
+    "2": "sigmaNZ/asigmaTZ.1.element.json",
+    "3": "sigmaNZ/asigmaTZ.1.element.json",
+    "4": "sigmaNZ/asigmaTZ.1.element.json",
+    "5": "sigmaNZ/asigmaTZ.1.element.json",
+    "6": "sigmaNZ/asigmaTZ.1.element.json",
+    "7": "sigmaNZ/asigmaTZ.1.element.json",
+    "8": "sigmaNZ/asigmaTZ.1.element.json",
+    "9": "sigmaNZ/asigmaTZ.1.element.json",
+    "10": "sigmaNZ/asigmaTZ.1.element.json"
+  }
+}
diff --git a/basis_set_exchange/data/asigmaTZ.metadata.json b/basis_set_exchange/data/asigmaTZ.metadata.json
@@ -0,0 +1,14 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "metadata",
+    "schema_version": "0.1"
+  },
+  "names": [
+    "asigmaTZ"
+  ],
+  "tags": [],
+  "family": "sigmanz",
+  "description": "{} basis",
+  "role": "orbital",
+  "auxiliaries": {}
+}
diff --git a/basis_set_exchange/data/sigmaDZ.1.table.json b/basis_set_exchange/data/sigmaDZ.1.table.json
@@ -0,0 +1,20 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "table",
+    "schema_version": "0.1"
+  },
+  "revision_description": "Data from supporting information",
+  "revision_date": "2023-07-02",
+  "elements": {
+    "1": "sigmaNZ/sigmaDZ.1.element.json",
+    "2": "sigmaNZ/sigmaDZ.1.element.json",
+    "3": "sigmaNZ/sigmaDZ.1.element.json",
+    "4": "sigmaNZ/sigmaDZ.1.element.json",
+    "5": "sigmaNZ/sigmaDZ.1.element.json",
+    "6": "sigmaNZ/sigmaDZ.1.element.json",
+    "7": "sigmaNZ/sigmaDZ.1.element.json",
+    "8": "sigmaNZ/sigmaDZ.1.element.json",
+    "9": "sigmaNZ/sigmaDZ.1.element.json",
+    "10": "sigmaNZ/sigmaDZ.1.element.json"
+  }
+}