Merge pull request #182 from susilehtola/optriplus

Include OPTRI+ basis sets
MolSSI-BSE · Nov 10, 2023 · c0340c6 · c0340c6
2 parents 33fc4e1 + e6fcce3
commit c0340c6
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Showing 17 changed files with 11,656 additions and 9 deletions.
diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json
@@ -17833,7 +17833,7 @@
       "gto_spherical"
     ],
     "auxiliaries": {
-      "optri": "cc-pvdz-f12-optri"
+      "optri": "cc-pvdz-f12-optri+"
     },
     "versions": {
       "0": {
@@ -17930,6 +17930,49 @@
       }
     }
   },
+  "cc-pvdz-f12-optri+": {
+    "display_name": "cc-pVDZ-F12-OPTRI+",
+    "other_names": [],
+    "description": "cc-pVDZ-F12-OPTRI+",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "cc-pVDZ-F12-OPTRI+",
+    "relpath": "",
+    "family": "dunning_fit",
+    "role": "optri",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "cc-pVDZ-F12-OPTRI+.1.table.json",
+        "revdesc": "Data from Grant Hill's ccRepo",
+        "revdate": "2021-02-25",
+        "elements": [
+          "1",
+          "2",
+          "3",
+          "4",
+          "5",
+          "6",
+          "7",
+          "8",
+          "9",
+          "10",
+          "11",
+          "12",
+          "13",
+          "14",
+          "15",
+          "16",
+          "17",
+          "18"
+        ]
+      }
+    }
+  },
   "cc-pvdz-pp": {
     "display_name": "cc-pVDZ-PP",
     "other_names": [],
@@ -18751,7 +18794,7 @@
       "gto_spherical"
     ],
     "auxiliaries": {
-      "optri": "cc-pvqz-f12-optri"
+      "optri": "cc-pvqz-f12-optri+"
     },
     "versions": {
       "0": {
@@ -18849,6 +18892,49 @@
       }
     }
   },
+  "cc-pvqz-f12-optri+": {
+    "display_name": "cc-pVQZ-F12-OPTRI+",
+    "other_names": [],
+    "description": "cc-pVQZ-F12-OPTRI+",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "cc-pVQZ-F12-OPTRI+",
+    "relpath": "",
+    "family": "dunning_fit",
+    "role": "optri",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "cc-pVQZ-F12-OPTRI+.1.table.json",
+        "revdesc": "Data from Grant Hill's ccRepo",
+        "revdate": "2021-02-25",
+        "elements": [
+          "1",
+          "2",
+          "3",
+          "4",
+          "5",
+          "6",
+          "7",
+          "8",
+          "9",
+          "10",
+          "11",
+          "12",
+          "13",
+          "14",
+          "15",
+          "16",
+          "17",
+          "18"
+        ]
+      }
+    }
+  },
   "cc-pvqz-jkfit": {
     "display_name": "cc-pVQZ-JKFIT",
     "other_names": [],
@@ -19759,7 +19845,7 @@
       "gto_spherical"
     ],
     "auxiliaries": {
-      "optri": "cc-pvtz-f12-optri"
+      "optri": "cc-pvtz-f12-optri+"
     },
     "versions": {
       "0": {
@@ -19857,6 +19943,49 @@
       }
     }
   },
+  "cc-pvtz-f12-optri+": {
+    "display_name": "cc-pVTZ-F12-OPTRI+",
+    "other_names": [],
+    "description": "cc-pVTZ-F12-OPTRI+",
+    "latest_version": "1",
+    "tags": [],
+    "basename": "cc-pVTZ-F12-OPTRI+",
+    "relpath": "",
+    "family": "dunning_fit",
+    "role": "optri",
+    "function_types": [
+      "gto",
+      "gto_spherical"
+    ],
+    "auxiliaries": {},
+    "versions": {
+      "1": {
+        "file_relpath": "cc-pVTZ-F12-OPTRI+.1.table.json",
+        "revdesc": "Data from Grant Hill's ccRepo",
+        "revdate": "2021-02-25",
+        "elements": [
+          "1",
+          "2",
+          "3",
+          "4",
+          "5",
+          "6",
+          "7",
+          "8",
+          "9",
+          "10",
+          "11",
+          "12",
+          "13",
+          "14",
+          "15",
+          "16",
+          "17",
+          "18"
+        ]
+      }
+    }
+  },
   "cc-pvtz-jkfit": {
     "display_name": "cc-pVTZ-JKFIT",
     "other_names": [],

diff --git a/basis_set_exchange/data/REFERENCES.json b/basis_set_exchange/data/REFERENCES.json
@@ -4758,6 +4758,19 @@
     "year": "1999",
     "note": "As referenced in the Stuttgart ECP database/website"
   },
+  "shaw2017a": {
+    "_entry_type": "article",
+    "authors": [
+      "Shaw, Robert A.",
+      "Hill, Grant J."
+    ],
+    "title": "Approaching the Hartree--Fock Limit through the Complementary Auxiliary Basis Set Singles Correction and Auxiliary Basis Sets",
+    "journal": "J. Chem. Theory Comput.",
+    "volume": "13",
+    "pages": "1691-1698",
+    "year": "2017",
+    "doi": "10.1021/acs.jctc.7b00140"
+  },
   "sekiya1998a": {
     "_entry_type": "article",
     "authors": [

diff --git a/basis_set_exchange/data/cc-pVDZ-F12-OPTRI+.1.table.json b/basis_set_exchange/data/cc-pVDZ-F12-OPTRI+.1.table.json
@@ -0,0 +1,28 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "table",
+    "schema_version": "0.1"
+  },
+  "revision_description": "Data from Grant Hill's ccRepo",
+  "revision_date": "2021-02-25",
+  "elements": {
+    "1": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "2": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "3": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "4": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "5": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "6": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "7": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "8": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "9": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "10": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "11": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "12": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "13": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "14": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "15": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "16": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "17": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
+    "18": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json"
+  }
+}
diff --git a/basis_set_exchange/data/cc-pVDZ-F12-OPTRI+.metadata.json b/basis_set_exchange/data/cc-pVDZ-F12-OPTRI+.metadata.json
@@ -0,0 +1,14 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "metadata",
+    "schema_version": "0.1"
+  },
+  "names": [
+    "cc-pVDZ-F12-OPTRI+"
+  ],
+  "tags": [],
+  "family": "dunning_fit",
+  "description": "cc-pVDZ-F12-OPTRI+",
+  "role": "optri",
+  "auxiliaries": {}
+}
diff --git a/basis_set_exchange/data/cc-pVDZ-F12.metadata.json b/basis_set_exchange/data/cc-pVDZ-F12.metadata.json
@@ -11,6 +11,7 @@
   "description": "VDZ for explicitly correlated F12 variants of wavefunction methods",
   "role": "orbital",
   "auxiliaries": {
-    "optri": "cc-pvdz-f12-optri"
+    "optri": "cc-pvdz-f12-optri",
+    "optri": "cc-pvdz-f12-optri+"
   }
-}
+}
diff --git a/basis_set_exchange/data/cc-pVQZ-F12-OPTRI+.1.table.json b/basis_set_exchange/data/cc-pVQZ-F12-OPTRI+.1.table.json
@@ -0,0 +1,28 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "table",
+    "schema_version": "0.1"
+  },
+  "revision_description": "Data from Grant Hill's ccRepo",
+  "revision_date": "2021-02-25",
+  "elements": {
+    "1": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "2": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "3": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "4": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "5": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "6": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "7": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "8": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "9": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "10": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "11": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "12": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "13": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "14": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "15": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "16": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "17": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
+    "18": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json"
+  }
+}
diff --git a/basis_set_exchange/data/cc-pVQZ-F12-OPTRI+.metadata.json b/basis_set_exchange/data/cc-pVQZ-F12-OPTRI+.metadata.json
@@ -0,0 +1,14 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "metadata",
+    "schema_version": "0.1"
+  },
+  "names": [
+    "cc-pVQZ-F12-OPTRI+"
+  ],
+  "tags": [],
+  "family": "dunning_fit",
+  "description": "cc-pVQZ-F12-OPTRI+",
+  "role": "optri",
+  "auxiliaries": {}
+}
diff --git a/basis_set_exchange/data/cc-pVQZ-F12.metadata.json b/basis_set_exchange/data/cc-pVQZ-F12.metadata.json
@@ -11,6 +11,7 @@
   "description": "VQZ for explicitly correlated F12 variants of wavefunction methods",
   "role": "orbital",
   "auxiliaries": {
-    "optri": "cc-pvqz-f12-optri"
+    "optri": "cc-pvqz-f12-optri",
+    "optri": "cc-pvqz-f12-optri+"
   }
-}
+}
diff --git a/basis_set_exchange/data/cc-pVTZ-F12-OPTRI+.1.table.json b/basis_set_exchange/data/cc-pVTZ-F12-OPTRI+.1.table.json
@@ -0,0 +1,28 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "table",
+    "schema_version": "0.1"
+  },
+  "revision_description": "Data from Grant Hill's ccRepo",
+  "revision_date": "2021-02-25",
+  "elements": {
+    "1": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "2": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "3": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "4": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "5": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "6": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "7": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "8": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "9": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "10": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "11": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "12": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "13": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "14": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "15": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "16": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "17": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
+    "18": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json"
+  }
+}
diff --git a/basis_set_exchange/data/cc-pVTZ-F12-OPTRI+.metadata.json b/basis_set_exchange/data/cc-pVTZ-F12-OPTRI+.metadata.json
@@ -0,0 +1,14 @@
+{
+  "molssi_bse_schema": {
+    "schema_type": "metadata",
+    "schema_version": "0.1"
+  },
+  "names": [
+    "cc-pVTZ-F12-OPTRI+"
+  ],
+  "tags": [],
+  "family": "dunning_fit",
+  "description": "cc-pVTZ-F12-OPTRI+",
+  "role": "optri",
+  "auxiliaries": {}
+}
diff --git a/basis_set_exchange/data/cc-pVTZ-F12.metadata.json b/basis_set_exchange/data/cc-pVTZ-F12.metadata.json
@@ -11,6 +11,7 @@
   "description": "VTZ for explicitly correlated F12 variants of wavefunction methods",
   "role": "orbital",
   "auxiliaries": {
-    "optri": "cc-pvtz-f12-optri"
+    "optri": "cc-pvtz-f12-optri",
+    "optri": "cc-pvtz-f12-optri+"
   }
-}
+}