Merge pull request #316 from susilehtola/vdzp

Include Grimme vDZP basis for wB97X-3c method
MolSSI-BSE · Sep 18, 2024 · 4fabcd5 · 4fabcd5
2 parents f9e7b5a + 58f8ef1
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diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json
@@ -28494,6 +28494,118 @@
  }
  }
  },
+ "grimme vdzp": {
+ "display_name": "Grimme vDZP",
+ "other_names": [],
+ "description": "Small basis set used in wB97X-3c method",
+ "latest_version": "1",
+ "tags": [],
+ "basename": "vdzp",
+ "relpath": "",
+ "family": "grimme",
+ "role": "orbital",
+ "function_types": [
+ "gto",
+ "gto_spherical",
+ "scalar_ecp"
+ ],
+ "auxiliaries": {},
+ "versions": {
+ "1": {
+ "file_relpath": "vdzp.1.table.json",
+ "revdesc": "Data from supporting information; re-added d-type ECP on F with vanishingly small coefficient to ensure basis is correctly parsed in all programs",
+ "revdate": "2024-08-17",
+ "elements": [
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+ },
  "hgbs-5": {
  "display_name": "HGBS-5",
  "other_names": [],

diff --git a/basis_set_exchange/data/REFERENCES.json b/basis_set_exchange/data/REFERENCES.json
@@ -3434,6 +3434,20 @@
  "year": "2000",
  "doi": "10.1002/(SICI)1097-461X(2000)76:2<205::AID-QUA10>3.0.CO;2-C"
  },
+ "mueller2023a": {
+ "_entry_type": "article",
+ "authors": [
+ "Müller, Marcel",
+ "Hansen, Andreas",
+ "Grimme, Stefan"
+ ],
+ "title": "ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set",
+ "journal": "J. Chem. Phys.",
+ "volume": "158",
+ "pages": "014103",
+ "year": "2023",
+ "doi": "10.1063/5.0133026"
+ },
  "nash1997a": {
  "_entry_type": "article",
  "authors": [