diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json index 641cffd5..6beb19a3 100644 --- a/basis_set_exchange/data/METADATA.json +++ b/basis_set_exchange/data/METADATA.json @@ -7678,11 +7678,13 @@ }, "atzp-zora": { "display_name": "ATZP-ZORA", - "other_names": [], + "other_names": [ + "jorge-ATZP-ZORA" + ], "description": "ATZP-ZORA, augmented all-electron triple-zeta basis for calculations with the ZORA approach", "latest_version": "1", "tags": [], - "basename": "ATZP-ZORA", + "basename": "jorge-ATZP-ZORA", "relpath": "", "family": "jorge", "role": "orbital", @@ -7693,7 +7695,7 @@ "auxiliaries": {}, "versions": { "1": { - "file_relpath": "ATZP-ZORA.1.table.json", + "file_relpath": "jorge-ATZP-ZORA.1.table.json", "revdesc": "Data from supporting information", "revdate": "2021-07-08", "elements": [ @@ -33752,6 +33754,87 @@ } } }, + "jorge-atzp-zora": { + "display_name": "jorge-ATZP-ZORA", + "other_names": [ + "ATZP-ZORA" + ], + "description": "ATZP-ZORA, augmented all-electron triple-zeta basis for calculations with the ZORA approach", + "latest_version": "1", + "tags": [], + "basename": "jorge-ATZP-ZORA", + "relpath": "", + "family": "jorge", + "role": "orbital", + "function_types": [ + "gto", + "gto_spherical" + ], + "auxiliaries": {}, + "versions": { + "1": { + "file_relpath": "jorge-ATZP-ZORA.1.table.json", + "revdesc": "Data from supporting information", + "revdate": "2021-07-08", + "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" + ] + } + } + }, "jorge-dzp": { "display_name": "jorge-DZP", "other_names": [], @@ -34166,6 +34249,106 @@ } } }, + "jorge-dzp-zora": { + "display_name": "jorge-DZP-ZORA", + "other_names": [], + "description": "DZP-ZORA: All-electron double zeta valence quality plus polarization functions (ZORA)", + "latest_version": "1", + "tags": [], + "basename": "jorge-DZP-ZORA", + "relpath": "", + "family": "jorge", + "role": "orbital", + "function_types": [ + "gto", + "gto_spherical" + ], + "auxiliaries": {}, + "versions": { + "1": { + "file_relpath": "jorge-DZP-ZORA.1.table.json", + "revdesc": "Data from authors", + "revdate": "2024-12-04", + "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", + "72", + "73", + "74", + "75", + "76", + "77", + "78", + "79", + "80", + "81", + "82", + "83", + "84", + "85", + "86", + "87", + "88", + "89" + ] + } + } + }, "jorge-qzp": { "display_name": "jorge-QZP", "other_names": [], @@ -34824,6 +35007,108 @@ } } }, + "jorge-tzp-zora": { + "display_name": "jorge-TZP-ZORA", + "other_names": [ + "TZP-ZORA" + ], + "description": "TZP-ZORA, all-electron triple-zeta basis for calculations with the ZORA approach", + "latest_version": "1", + "tags": [], + "basename": "jorge-TZP-ZORA", + "relpath": "", + "family": "jorge", + "role": "orbital", + "function_types": [ + "gto", + "gto_spherical" + ], + "auxiliaries": {}, + "versions": { + "1": { + "file_relpath": "jorge-TZP-ZORA.1.table.json", + "revdesc": "Data from supporting information", + "revdate": "2021-07-08", + "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", + "72", + "73", + "74", + "75", + "76", + "77", + "78", + "79", + "80", + "81", + "82", + "83", + "84", + "85", + "86", + "87", + "88", + "89" + ] + } + } + }, "jul-cc-pv(d+d)z": { "display_name": "jul-cc-pV(D+d)Z", "other_names": [], @@ -46114,11 +46399,13 @@ }, "tzp-zora": { "display_name": "TZP-ZORA", - "other_names": [], + "other_names": [ + "jorge-TZP-ZORA" + ], "description": "TZP-ZORA, all-electron triple-zeta basis for calculations with the ZORA approach", "latest_version": "1", "tags": [], - "basename": "TZP-ZORA", + "basename": "jorge-TZP-ZORA", "relpath": "", "family": "jorge", "role": "orbital", @@ -46129,7 +46416,7 @@ "auxiliaries": {}, "versions": { "1": { - "file_relpath": "TZP-ZORA.1.table.json", + "file_relpath": "jorge-TZP-ZORA.1.table.json", "revdesc": "Data from supporting information", "revdate": "2021-07-08", "elements": [ @@ -46186,7 +46473,28 @@ "51", "52", "53", - "54" + "54", + "55", + "56", + "57", + "72", + "73", + "74", + "75", + "76", + "77", + "78", + "79", + "80", + "81", + "82", + "83", + "84", + "85", + "86", + "87", + "88", + "89" ] } } diff --git a/basis_set_exchange/data/REFERENCES.json b/basis_set_exchange/data/REFERENCES.json index bc08d11b..f4724db1 100644 --- a/basis_set_exchange/data/REFERENCES.json +++ b/basis_set_exchange/data/REFERENCES.json @@ -689,6 +689,22 @@ "title": "ccRepo: A correlation consistent basis sets repository", "note": "http://www.grant-hill.group.shef.ac.uk/ccrepo/" }, + "centoducatte2022a": { + "_entry_type": "article", + "authors": [ + "Centoducatte, R.", + "de Oliveira, A. Z", + "Jorge, F. E.", + "Camiletti, G. G." + ], + "title": "ZORA double zeta basis sets for fifth row elements: Application in studies of electronic structures of atoms and molecules", + "journal": "Comput. Theor. Chem.", + "volume": "1207", + "pages": "113511", + "year": "2022", + "doi": "10.1016/j.comptc.2021.113511" + + }, "ceolin2013a": { "_entry_type": "article", "authors": [ @@ -3715,6 +3731,49 @@ "year": "2013", "doi": "10.1016/j.cplett.2013.07.045" }, + "neto2021a": { + "_entry_type": "article", + "authors": [ + "Neto, Antônio Canal", + "de Oliveira, Amanda Z.", + "Jorge, Francisco Elias", + "Camiletti, Giuseppi G." + ], + "title": "ZORA all-electron double zeta basis sets for the elements from H to Xe: application in atomic and molecular property calculations", + "journal": "J. Mol. Model.", + "volume": "27", + "pages": "232", + "year": "2021", + "doi": "10.1007/s00894-021-04847-5" + }, + "neto2022a": { + "_entry_type": "article", + "authors": [ + "Neto, Antônio Canal", + "Jorge, Francisco Elias", + "Gomes, Thieberson" + ], + "title": "ZORA Gaussian basis sets for Fr, Ra, and Ac", + "journal": "J. Mol. Model.", + "volume": "28", + "pages": "334", + "year": "2022", + "doi": "10.1007/s00894-022-05331-4" + }, + "neto2023a": { + "_entry_type": "article", + "authors": [ + "Neto, Antônio Canal", + "Jorge, Francisco Elias", + "da Cruz, Henrique R. C." + ], + "title": "All-electron ZORA triple zeta basis sets for the elements Cs-La and Hf-Rn", + "journal": "Chin. Phys. B", + "volume": "32", + "pages": "093101", + "year": "2023", + "doi": "10.1088/1674-1056/acbe34" + }, "nicklass1995a": { "_entry_type": "article", "authors": [ diff --git a/basis_set_exchange/data/ATZP-ZORA.1.table.json b/basis_set_exchange/data/jorge-ATZP-ZORA.1.table.json similarity index 100% rename from basis_set_exchange/data/ATZP-ZORA.1.table.json rename to basis_set_exchange/data/jorge-ATZP-ZORA.1.table.json diff --git a/basis_set_exchange/data/ATZP-ZORA.metadata.json b/basis_set_exchange/data/jorge-ATZP-ZORA.metadata.json similarity index 92% rename from basis_set_exchange/data/ATZP-ZORA.metadata.json rename to basis_set_exchange/data/jorge-ATZP-ZORA.metadata.json index 5d96b03f..eb11b468 100644 --- a/basis_set_exchange/data/ATZP-ZORA.metadata.json +++ b/basis_set_exchange/data/jorge-ATZP-ZORA.metadata.json @@ -4,6 +4,7 @@ "schema_version": "0.1" }, "names": [ + "jorge-ATZP-ZORA", "ATZP-ZORA" ], "tags": [], @@ -11,4 +12,4 @@ "description": "ATZP-ZORA, augmented all-electron triple-zeta basis for calculations with the ZORA approach", "role": "orbital", "auxiliaries": {} -} \ No newline at end of file +} diff --git a/basis_set_exchange/data/jorge-DZP-ZORA.1.table.json b/basis_set_exchange/data/jorge-DZP-ZORA.1.table.json new file mode 100644 index 00000000..de60bdab --- /dev/null +++ b/basis_set_exchange/data/jorge-DZP-ZORA.1.table.json @@ -0,0 +1,85 @@ +{ + "molssi_bse_schema": { + "schema_type": "table", + "schema_version": "0.1" + }, + "revision_description": "Data from authors", + "revision_date": "2024-12-04", + "elements": { + "1": "jorge/DZP-ZORA.1.element.json", + "2": "jorge/DZP-ZORA.1.element.json", + "3": "jorge/DZP-ZORA.1.element.json", + "4": "jorge/DZP-ZORA.1.element.json", + "5": "jorge/DZP-ZORA.1.element.json", + "6": "jorge/DZP-ZORA.1.element.json", + "7": "jorge/DZP-ZORA.1.element.json", + "8": "jorge/DZP-ZORA.1.element.json", + "9": "jorge/DZP-ZORA.1.element.json", + "10": "jorge/DZP-ZORA.1.element.json", + "11": 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"molssi_bse_schema": { + "schema_type": "metadata", + "schema_version": "0.1" + }, + "names": [ + "jorge-DZP-ZORA" + ], + "tags": [], + "family": "jorge", + "description": "DZP-ZORA: All-electron double zeta valence quality plus polarization functions (ZORA)", + "role": "orbital", + "auxiliaries": {} +} \ No newline at end of file diff --git a/basis_set_exchange/data/TZP-ZORA.1.table.json b/basis_set_exchange/data/jorge-TZP-ZORA.1.table.json similarity index 72% rename from basis_set_exchange/data/TZP-ZORA.1.table.json rename to basis_set_exchange/data/jorge-TZP-ZORA.1.table.json index 823506fc..d2820037 100644 --- a/basis_set_exchange/data/TZP-ZORA.1.table.json +++ b/basis_set_exchange/data/jorge-TZP-ZORA.1.table.json @@ -59,6 +59,27 @@ "51": "jorge/TZP-ZORA.1.element.json", "52": "jorge/TZP-ZORA.1.element.json", "53": "jorge/TZP-ZORA.1.element.json", - "54": "jorge/TZP-ZORA.1.element.json" + "54": "jorge/TZP-ZORA.1.element.json", + "55": "jorge/TZP-ZORA.1.element.json", + "56": 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basis_set_exchange/data/TZP-ZORA.metadata.json rename to basis_set_exchange/data/jorge-TZP-ZORA.metadata.json index 3d2ca74e..0553cfc9 100644 --- a/basis_set_exchange/data/TZP-ZORA.metadata.json +++ b/basis_set_exchange/data/jorge-TZP-ZORA.metadata.json @@ -4,6 +4,7 @@ "schema_version": "0.1" }, "names": [ + "jorge-TZP-ZORA", "TZP-ZORA" ], "tags": [], @@ -11,4 +12,4 @@ "description": "TZP-ZORA, all-electron triple-zeta basis for calculations with the ZORA approach", "role": "orbital", "auxiliaries": {} -} \ No newline at end of file +} diff --git a/basis_set_exchange/data/jorge/DZP-ZORA.1.element.json b/basis_set_exchange/data/jorge/DZP-ZORA.1.element.json new file mode 100644 index 00000000..f9f2a1ac --- /dev/null +++ b/basis_set_exchange/data/jorge/DZP-ZORA.1.element.json @@ -0,0 +1,385 @@ +{ + "molssi_bse_schema": { + "schema_type": "element", + "schema_version": "0.1" + }, + "name": "jorge-DZP-ZORA", + "description": "DZP-ZORA: All-electron double zeta valence quality plus 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