From f71cdd238a205ad33cc1b9d677db38f7a2231abe Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Thu, 11 Jan 2024 12:38:54 +0200 Subject: [PATCH] Implement even-tempered 8s8p8d protonic basis --- basis_set_exchange/data/METADATA.json | 26 ++ basis_set_exchange/data/REFERENCES.json | 16 + .../data/epc-8s8p8d.1.table.json | 11 + .../data/epc-8s8p8d.metadata.json | 14 + .../data/pb/epc-8s8p8d.1.element.json | 15 + basis_set_exchange/data/pb/epc-8s8p8d.1.json | 377 ++++++++++++++++++ 6 files changed, 459 insertions(+) create mode 100644 basis_set_exchange/data/epc-8s8p8d.1.table.json create mode 100644 basis_set_exchange/data/epc-8s8p8d.metadata.json create mode 100644 basis_set_exchange/data/pb/epc-8s8p8d.1.element.json create mode 100644 basis_set_exchange/data/pb/epc-8s8p8d.1.json diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json index b2b6202d..99941858 100644 --- a/basis_set_exchange/data/METADATA.json +++ b/basis_set_exchange/data/METADATA.json @@ -28153,6 +28153,32 @@ } } }, + "epc-8s8p8d": { + "display_name": "epc-8s8p8d", + "other_names": [], + "description": "Even-tempered 8s8p8d protonic basis", + "latest_version": "1", + "tags": [], + "basename": "epc-8s8p8d", + "relpath": "", + "family": "pb", + "role": "orbital", + "function_types": [ + "gto", + "gto_spherical" + ], + "auxiliaries": {}, + "versions": { + "1": { + "file_relpath": "epc-8s8p8d.1.table.json", + "revdesc": "Data from article", + "revdate": "2024-01-23", + "elements": [ + "1" + ] + } + } + }, "fano-5z": { "display_name": "FANO-5Z", "other_names": [], diff --git a/basis_set_exchange/data/REFERENCES.json b/basis_set_exchange/data/REFERENCES.json index bd594a5e..d8264899 100644 --- a/basis_set_exchange/data/REFERENCES.json +++ b/basis_set_exchange/data/REFERENCES.json @@ -5365,6 +5365,22 @@ "year": "2005", "doi": "10.1007/s00214-005-0629-0" }, + "yang2017a": { + "_entry_type": "article", + "authors": [ + "Yang, Yang", + "Brorsen, Kurt R.", + "Culpitt, Tanner", + "Pak, Michael V.", + "Hammes-Schiffer, Sharon" + ], + "title": "Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities", + "journal": "J. 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Phys.", + "volume": "147", + "pages": "114113", + "year": "2017", + "doi": "10.1063/1.4996038" + }, "yockel2008a": { "_entry_type": "article", "authors": [ diff --git a/basis_set_exchange/data/epc-8s8p8d.1.table.json b/basis_set_exchange/data/epc-8s8p8d.1.table.json new file mode 100644 index 00000000..bd6bfc55 --- /dev/null +++ b/basis_set_exchange/data/epc-8s8p8d.1.table.json @@ -0,0 +1,11 @@ +{ + "molssi_bse_schema": { + "schema_type": "table", + "schema_version": "0.1" + }, + "revision_description": "Data from article", + "revision_date": "2024-01-23", + "elements": { + "1": "pb/epc-8s8p8d.1.element.json" + } +} \ No newline at end of file diff --git a/basis_set_exchange/data/epc-8s8p8d.metadata.json b/basis_set_exchange/data/epc-8s8p8d.metadata.json new file mode 100644 index 00000000..ff768194 --- /dev/null +++ b/basis_set_exchange/data/epc-8s8p8d.metadata.json @@ -0,0 +1,14 @@ +{ + "molssi_bse_schema": { + "schema_type": "metadata", + "schema_version": "0.1" + }, + "names": [ + 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