From 99cc8d46edd19cd0c2bd9e24bbdace2b1657175e Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Sat, 17 Aug 2024 13:40:22 +0200 Subject: [PATCH] Include Grimme vDZP basis for wB97X-3c method --- basis_set_exchange/data/METADATA.json | 112 + basis_set_exchange/data/REFERENCES.json | 14 + .../data/grimme/vdzp.1.element.json | 440 + basis_set_exchange/data/grimme/vdzp.1.json | 18739 ++++++++++++++++ basis_set_exchange/data/vdzp.1.table.json | 96 + basis_set_exchange/data/vdzp.metadata.json | 14 + .../tests/sources/vdzp.1.tm.bz2 | Bin 0 -> 28965 bytes 7 files changed, 19415 insertions(+) create mode 100644 basis_set_exchange/data/grimme/vdzp.1.element.json create mode 100644 basis_set_exchange/data/grimme/vdzp.1.json create mode 100644 basis_set_exchange/data/vdzp.1.table.json create mode 100644 basis_set_exchange/data/vdzp.metadata.json create mode 100644 basis_set_exchange/tests/sources/vdzp.1.tm.bz2 diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json index 4c559faf..2874068d 100644 --- 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": [ + "1", + "2", + "3", + "4", + "5", + "6", + "7", + "8", + "9", + "10", + "11", + "12", + "13", + "14", + "15", + "16", + "17", + "18", + "19", + "20", + "21", + "22", + "23", + "24", + "25", + "26", + "27", + "28", + "29", + "30", + "31", + "32", + "33", + "34", + "35", + "36", + "37", + "38", + "39", + "40", + "41", + "42", + "43", + "44", + "45", + "46", + "47", + "48", + "49", + "50", + "51", + "52", + "53", + "54", + "55", + "56", + "57", + "58", + "59", + "60", + "61", + "62", + "63", + "64", + "65", + "66", + "67", + "68", + "69", + "70", + "71", + "72", + "73", + "74", + "75", + "76", + "77", + "78", + "79", + "80", + "81", + "82", + "83", + "84", + "85", + "86" + ] + } + } + }, "hgbs-5": { "display_name": "HGBS-5", "other_names": [], diff --git a/basis_set_exchange/data/REFERENCES.json b/basis_set_exchange/data/REFERENCES.json index f68b5ff7..0db4e750 100644 --- 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. 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