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Add Jorge DZP-ZORA & TZP-ZORA #327

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merged 5 commits into from
Dec 12, 2024
Merged

Add Jorge DZP-ZORA & TZP-ZORA #327

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d864811
Add Jorge {D,T}ZP-ZORA refs
bennybp Dec 4, 2024
bcfe4a3
Add new Jorge DZP-ZORA basis set
bennybp Dec 4, 2024
2b94b32
Add additional elements to jorge TZP-ZORA basis set
bennybp Dec 4, 2024
c956f23
Update/rename (A)TZP-ZORA to match other Jorge basis sets
bennybp Dec 4, 2024
87228f0
Add testing sources for jorge-{D,T}ZP-ZORA
bennybp Dec 4, 2024
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322 changes: 315 additions & 7 deletions basis_set_exchange/data/METADATA.json
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Original file line number Diff line number Diff line change
Expand Up @@ -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",
Expand All @@ -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": [
Expand Down Expand Up @@ -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": [
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]
}
}
},
"jorge-dzp": {
"display_name": "jorge-DZP",
"other_names": [],
Expand Down Expand Up @@ -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",
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]
}
}
},
"jorge-qzp": {
"display_name": "jorge-QZP",
"other_names": [],
Expand Down Expand Up @@ -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": [
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]
}
}
},
"jul-cc-pv(d+d)z": {
"display_name": "jul-cc-pV(D+d)Z",
"other_names": [],
Expand Down Expand Up @@ -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",
Expand All @@ -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": [
Expand Down Expand Up @@ -46186,7 +46473,28 @@
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"89"
]
}
}
Expand Down
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