From 6cd5b97820d6efcbf13aeb39383ac2bf4d647a48 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Tue, 30 Jul 2024 12:27:11 +0300 Subject: [PATCH] Include positronic basis sets of Moncada et al --- basis_set_exchange/data/METADATA.json | 78 ++++ basis_set_exchange/data/REFERENCES.json | 16 + basis_set_exchange/data/psx-dz.1.table.json | 11 + basis_set_exchange/data/psx-dz.metadata.json | 14 + basis_set_exchange/data/psx-qz.1.table.json | 11 + basis_set_exchange/data/psx-qz.metadata.json | 14 + basis_set_exchange/data/psx-tz.1.table.json | 11 + basis_set_exchange/data/psx-tz.metadata.json | 14 + .../data/psx/psx-dz.1.element.json | 15 + basis_set_exchange/data/psx/psx-dz.1.json | 167 +++++++++ .../data/psx/psx-qz.1.element.json | 15 + basis_set_exchange/data/psx/psx-qz.1.json | 332 ++++++++++++++++++ .../data/psx/psx-tz.1.element.json | 15 + basis_set_exchange/data/psx/psx-tz.1.json | 242 +++++++++++++ .../tests/sources/psx-dz.1.gbs.bz2 | Bin 0 -> 149 bytes .../tests/sources/psx-qz.1.gbs.bz2 | Bin 0 -> 234 bytes .../tests/sources/psx-tz.1.gbs.bz2 | Bin 0 -> 192 bytes 17 files changed, 955 insertions(+) create mode 100644 basis_set_exchange/data/psx-dz.1.table.json create mode 100644 basis_set_exchange/data/psx-dz.metadata.json create mode 100644 basis_set_exchange/data/psx-qz.1.table.json create mode 100644 basis_set_exchange/data/psx-qz.metadata.json create mode 100644 basis_set_exchange/data/psx-tz.1.table.json create mode 100644 basis_set_exchange/data/psx-tz.metadata.json create mode 100644 basis_set_exchange/data/psx/psx-dz.1.element.json create mode 100644 basis_set_exchange/data/psx/psx-dz.1.json create mode 100644 basis_set_exchange/data/psx/psx-qz.1.element.json create mode 100644 basis_set_exchange/data/psx/psx-qz.1.json create mode 100644 basis_set_exchange/data/psx/psx-tz.1.element.json create mode 100644 basis_set_exchange/data/psx/psx-tz.1.json create mode 100644 basis_set_exchange/tests/sources/psx-dz.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/psx-qz.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/psx-tz.1.gbs.bz2 diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json index 4c559faf..87f27691 100644 --- a/basis_set_exchange/data/METADATA.json +++ b/basis_set_exchange/data/METADATA.json @@ -37723,6 +37723,84 @@ } } }, + "psx-dz": { + "display_name": "PsX-DZ", + "other_names": [], + "description": "Even-tempered PsX-DZ positronic basis", + "latest_version": "1", + "tags": [], + "basename": "psx-dz", + "relpath": "", + "family": "psx", + "role": "orbital", + "function_types": [ + "gto", + "gto_spherical" + ], + "auxiliaries": {}, + "versions": { + "1": { + "file_relpath": "psx-dz.1.table.json", + "revdesc": "Data from supporting information", + "revdate": "2024-07-30", + "elements": [ + "1" + ] + } + } + }, + "psx-qz": { + "display_name": "PsX-QZ", + "other_names": [], + "description": "Even-tempered PsX-QZ positronic basis", + "latest_version": "1", + "tags": [], + "basename": "psx-qz", + "relpath": "", + "family": "psx", + "role": "orbital", + "function_types": [ + "gto", + "gto_spherical" + ], + "auxiliaries": {}, + "versions": { + "1": { + "file_relpath": "psx-qz.1.table.json", + "revdesc": "Data from supporting information", + "revdate": "2024-07-30", + "elements": [ + "1" + ] + } + } + }, + "psx-tz": { + "display_name": "PsX-TZ", + "other_names": [], + "description": "Even-tempered PsX-TZ positronic basis", + "latest_version": "1", + "tags": [], + "basename": "psx-tz", + "relpath": "", + "family": "psx", + "role": "orbital", + "function_types": [ + "gto", + "gto_spherical" + ], + "auxiliaries": {}, + "versions": { + "1": { + "file_relpath": "psx-tz.1.table.json", + "revdesc": "Data from supporting information", + "revdate": "2024-07-30", + "elements": [ + "1" + ] + } + } + }, "pt - mdzp": { "display_name": "Pt - mDZP", "other_names": [], diff --git a/basis_set_exchange/data/REFERENCES.json b/basis_set_exchange/data/REFERENCES.json index f68b5ff7..fd18afeb 100644 --- a/basis_set_exchange/data/REFERENCES.json +++ b/basis_set_exchange/data/REFERENCES.json @@ -3357,6 +3357,22 @@ "year": "2003", "doi": "10.1063/1.1563619" }, + "moncada2020a": { + "_entry_type": "article", + "authors": [ + "Moncada, Félix", + "Pedraza-González, Laura", + "Charry, Jorge", + "Varella, Márcio T. do N.", + "Reyes, Andrés" + ], + "title": " Covalent bonds in positron dihalides", + "journal": "Chem. 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