From 1e7fbc96e7cd6b24ce347d7d23bf44a328f34faa Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Mon, 11 Nov 2024 16:16:42 +0200 Subject: [PATCH] Add epc-10s10p10d10f protonic basis --- basis_set_exchange/data/METADATA.json | 26 + basis_set_exchange/data/REFERENCES.json | 18 + .../data/epc-10s10p10d10f.1.table.json | 11 + .../data/epc-10s10p10d10f.metadata.json | 14 + .../data/pb/epc-10s10p10d10f.1.element.json | 15 + .../data/pb/epc-10s10p10d10f.1.json | 617 ++++++++++++++++++ .../tests/sources/epc-10s10p10d10f.1.gbs.bz2 | Bin 0 -> 235 bytes 7 files changed, 701 insertions(+) create mode 100644 basis_set_exchange/data/epc-10s10p10d10f.1.table.json create mode 100644 basis_set_exchange/data/epc-10s10p10d10f.metadata.json create mode 100644 basis_set_exchange/data/pb/epc-10s10p10d10f.1.element.json create mode 100644 basis_set_exchange/data/pb/epc-10s10p10d10f.1.json create mode 100644 basis_set_exchange/tests/sources/epc-10s10p10d10f.1.gbs.bz2 diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json index 2874068d..00c07225 100644 --- a/basis_set_exchange/data/METADATA.json +++ b/basis_set_exchange/data/METADATA.json @@ -28303,6 +28303,32 @@ } } }, + "epc-10s10p10d10f": { + "display_name": "epc-10s10p10d10f", + "other_names": [], + "description": "Even-tempered 8s8p8d protonic basis", + "latest_version": "1", + "tags": [], + "basename": "epc-10s10p10d10f", + "relpath": "", + "family": "pb", + "role": "orbital", + "function_types": [ + "gto", + "gto_spherical" + ], + "auxiliaries": {}, + "versions": { + "1": { + "file_relpath": "epc-10s10p10d10f.1.table.json", + "revdesc": "Data from article", + "revdate": "2024-11-11", + "elements": [ + "1" + ] + } + } + }, "epc-8s8p8d": { "display_name": "epc-8s8p8d", "other_names": [], diff --git a/basis_set_exchange/data/REFERENCES.json b/basis_set_exchange/data/REFERENCES.json index 0db4e750..adade1f6 100644 --- a/basis_set_exchange/data/REFERENCES.json +++ b/basis_set_exchange/data/REFERENCES.json @@ -5368,6 +5368,24 @@ "title": "unpublished", "note": "As referenced in 'van Mourik et al, Mol Phys, 96, 529-547 (1999)' (as reference 48)" }, + "xu2022a": { + "_entry_type": "article", + "authors": [ + "Xu, Jianhang", + "Zhou, Ruiyi", + "Tao, Zhen", + "Malbon, Christopher", + "Blum, Volker", + "Hammes-Schiffer, Sharon", + "Kanai, Yosuke" + ], + "title": "Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculations", + "journal": "J. 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