From 19d53a96540c4d24d8bdc086120536c0b4ab92e4 Mon Sep 17 00:00:00 2001 From: Benjamin Pritchard Date: Wed, 19 Feb 2025 15:59:45 -0500 Subject: [PATCH 1/2] Add reference for lopez2025 --- basis_set_exchange/data/REFERENCES.json | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/basis_set_exchange/data/REFERENCES.json b/basis_set_exchange/data/REFERENCES.json index f4724db1..3d322e41 100644 --- a/basis_set_exchange/data/REFERENCES.json +++ b/basis_set_exchange/data/REFERENCES.json @@ -3313,6 +3313,21 @@ "year": "2023", "doi": "10.1063/5.0150615" }, + "lopez2025a": { + "_entry_type": "article", + "authors": [ + "López, Ignacio Ema", + "Moreno, Guillermo Ramírez", + "Fernández, Rafael López", + "de la Vega, José Manuel García" + ], + "title": "Serially improved Gaussian-type orbitals for molecular calculations containing third-row atoms", + "journal": "Phys. Rev. A", + "volume": "111", + "pages": "022801", + "year": "2025", + "doi": "10.1103/PhysRevA.111.022801" + }, "lu2016a": { "_entry_type": "article", "authors": [ From f1be807662ec84858efcf5511fa7df8b6b4cd570 Mon Sep 17 00:00:00 2001 From: Benjamin Pritchard Date: Mon, 24 Feb 2025 10:16:12 -0500 Subject: [PATCH 2/2] Add updated sigmaNZ basis sets --- basis_set_exchange/data/METADATA.json | 162 +- basis_set_exchange/data/asigmaDZ.2.table.json | 28 + basis_set_exchange/data/asigmaQZ.2.table.json | 28 + basis_set_exchange/data/asigmaTZ.2.table.json | 28 + basis_set_exchange/data/sigmaDZ.2.table.json | 28 + .../data/sigmaNZ/asigmaDZ.2.element.json | 100 + .../data/sigmaNZ/asigmaDZ.2.json | 3944 ++++++++++ .../data/sigmaNZ/asigmaQZ.2.element.json | 100 + .../data/sigmaNZ/asigmaQZ.2.json | 6680 +++++++++++++++++ .../data/sigmaNZ/asigmaTZ.2.element.json | 100 + .../data/sigmaNZ/asigmaTZ.2.json | 5204 +++++++++++++ .../data/sigmaNZ/sigmaDZ.2.element.json | 100 + .../data/sigmaNZ/sigmaDZ.2.json | 3072 ++++++++ .../data/sigmaNZ/sigmaQZ.2.element.json | 100 + .../data/sigmaNZ/sigmaQZ.2.json | 5344 +++++++++++++ .../data/sigmaNZ/sigmaTZ.2.element.json | 100 + .../data/sigmaNZ/sigmaTZ.2.json | 4118 ++++++++++ basis_set_exchange/data/sigmaQZ.2.table.json | 28 + basis_set_exchange/data/sigmaTZ.2.table.json | 28 + .../tests/sources/asigmadz.2.mpro.bz2 | Bin 0 -> 22775 bytes .../tests/sources/asigmaqz.2.mpro.bz2 | Bin 0 -> 38059 bytes .../tests/sources/asigmatz.2.mpro.bz2 | Bin 0 -> 29823 bytes .../tests/sources/sigmadz.2.mpro.bz2 | Bin 0 -> 15033 bytes .../tests/sources/sigmaqz.2.mpro.bz2 | Bin 0 -> 26084 bytes .../tests/sources/sigmatz.2.mpro.bz2 | Bin 0 -> 19098 bytes 25 files changed, 29286 insertions(+), 6 deletions(-) create mode 100644 basis_set_exchange/data/asigmaDZ.2.table.json create mode 100644 basis_set_exchange/data/asigmaQZ.2.table.json create mode 100644 basis_set_exchange/data/asigmaTZ.2.table.json create mode 100644 basis_set_exchange/data/sigmaDZ.2.table.json create mode 100644 basis_set_exchange/data/sigmaNZ/asigmaDZ.2.element.json create mode 100644 basis_set_exchange/data/sigmaNZ/asigmaDZ.2.json create mode 100644 basis_set_exchange/data/sigmaNZ/asigmaQZ.2.element.json create mode 100644 basis_set_exchange/data/sigmaNZ/asigmaQZ.2.json create mode 100644 basis_set_exchange/data/sigmaNZ/asigmaTZ.2.element.json create mode 100644 basis_set_exchange/data/sigmaNZ/asigmaTZ.2.json create mode 100644 basis_set_exchange/data/sigmaNZ/sigmaDZ.2.element.json create mode 100644 basis_set_exchange/data/sigmaNZ/sigmaDZ.2.json create mode 100644 basis_set_exchange/data/sigmaNZ/sigmaQZ.2.element.json create mode 100644 basis_set_exchange/data/sigmaNZ/sigmaQZ.2.json create mode 100644 basis_set_exchange/data/sigmaNZ/sigmaTZ.2.element.json create mode 100644 basis_set_exchange/data/sigmaNZ/sigmaTZ.2.json create mode 100644 basis_set_exchange/data/sigmaQZ.2.table.json create mode 100644 basis_set_exchange/data/sigmaTZ.2.table.json create mode 100644 basis_set_exchange/tests/sources/asigmadz.2.mpro.bz2 create mode 100644 basis_set_exchange/tests/sources/asigmaqz.2.mpro.bz2 create mode 100644 basis_set_exchange/tests/sources/asigmatz.2.mpro.bz2 create mode 100644 basis_set_exchange/tests/sources/sigmadz.2.mpro.bz2 create mode 100644 basis_set_exchange/tests/sources/sigmaqz.2.mpro.bz2 create mode 100644 basis_set_exchange/tests/sources/sigmatz.2.mpro.bz2 diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json index 6beb19a3..ef07e6aa 100644 --- a/basis_set_exchange/data/METADATA.json +++ b/basis_set_exchange/data/METADATA.json @@ -7575,7 +7575,7 @@ "display_name": "asigmaDZ", "other_names": [], "description": "asigmaDZ basis", - "latest_version": "1", + "latest_version": "2", "tags": [], "basename": "asigmaDZ", "relpath": "", @@ -7603,6 +7603,31 @@ "9", "10" ] + }, + "2": { + "file_relpath": "asigmaDZ.2.table.json", + "revdesc": "Data from supporting information", + "revdate": "2025-02-24", + "elements": [ + "1", + "2", + "3", + "4", + "5", + "6", + "7", + "8", + "9", + "10", + "11", + "12", + "13", + "14", + "15", + "16", + "17", + "18" + ] } } }, @@ -7610,7 +7635,7 @@ "display_name": "asigmaQZ", "other_names": [], "description": "asigmaQZ basis", - "latest_version": "1", + "latest_version": "2", "tags": [], "basename": "asigmaQZ", "relpath": "", @@ -7638,6 +7663,31 @@ "9", "10" ] + }, + "2": { + "file_relpath": "asigmaQZ.2.table.json", + "revdesc": "Data from supporting information", + "revdate": "2025-02-24", + "elements": [ + "1", + "2", + "3", + "4", + "5", + "6", + "7", + "8", + "9", + "10", + "11", + "12", + "13", + "14", + "15", + "16", + "17", + "18" + ] } } }, @@ -7645,7 +7695,7 @@ "display_name": "asigmaTZ", "other_names": [], "description": "asigmaTZ basis", - "latest_version": "1", + "latest_version": "2", "tags": [], "basename": "asigmaTZ", "relpath": "", @@ -7673,6 +7723,31 @@ "9", "10" ] + }, + "2": { + "file_relpath": "asigmaTZ.2.table.json", + "revdesc": "Data from supporting information", + "revdate": "2025-02-24", + "elements": [ + "1", + "2", + "3", + "4", + "5", + "6", + "7", + "8", + "9", + "10", + "11", + "12", + "13", + "14", + "15", + "16", + "17", + "18" + ] } } }, @@ -44939,7 +45014,7 @@ "display_name": "sigmaDZ", "other_names": [], "description": "sigmaDZ basis", - "latest_version": "1", + "latest_version": "2", "tags": [], "basename": "sigmaDZ", "relpath": "", @@ -44967,6 +45042,31 @@ "9", "10" ] + }, + "2": { + "file_relpath": "sigmaDZ.2.table.json", + "revdesc": "Data from supporting information", + "revdate": "2025-02-24", + "elements": [ + "1", + "2", + "3", + "4", + "5", + "6", + "7", + "8", + "9", + "10", + "11", + "12", + "13", + "14", + "15", + "16", + "17", + "18" + ] } } }, @@ -45007,7 +45107,7 @@ "display_name": "sigmaQZ", "other_names": [], "description": "sigmaQZ basis", - "latest_version": "1", + "latest_version": "2", "tags": [], "basename": "sigmaQZ", "relpath": "", @@ -45035,6 +45135,31 @@ "9", "10" ] + }, + "2": { + "file_relpath": "sigmaQZ.2.table.json", + "revdesc": "Data from supporting information", + "revdate": "2025-02-24", + "elements": [ + "1", + "2", + "3", + "4", + "5", + "6", + "7", + "8", + "9", + "10", + "11", + "12", + "13", + "14", + "15", + "16", + "17", + "18" + ] } } }, @@ -45075,7 +45200,7 @@ "display_name": "sigmaTZ", "other_names": [], "description": "sigmaTZ basis", - "latest_version": "1", + "latest_version": "2", "tags": [], "basename": "sigmaTZ", "relpath": "", @@ -45103,6 +45228,31 @@ "9", "10" ] + }, + "2": { + "file_relpath": "sigmaTZ.2.table.json", + "revdesc": "Data from supporting information", + "revdate": "2025-02-24", + "elements": [ + "1", + "2", + "3", + "4", + "5", + "6", + "7", + "8", + "9", + "10", + "11", + "12", + "13", + "14", + "15", + "16", + "17", + "18" + ] } } }, diff --git a/basis_set_exchange/data/asigmaDZ.2.table.json b/basis_set_exchange/data/asigmaDZ.2.table.json new file mode 100644 index 00000000..c481154a --- /dev/null +++ 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