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move cc-pVXZ-F12-OPTRI+ basis sets and fix aux mapping
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@bennybp
bennybp committed Nov 10, 2023
1 parent d7fa441 commit 7a3c56b
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Showing 14 changed files with 130 additions and 124 deletions.
15 changes: 12 additions & 3 deletions basis_set_exchange/data/METADATA.json
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Expand Up @@ -17833,7 +17833,10 @@
"gto_spherical"
],
"auxiliaries": {
"optri": "cc-pvdz-f12-optri+"
"optri": [
"cc-pvdz-f12-optri",
"cc-pvdz-f12-optri+"
]
},
"versions": {
"0": {
Expand Down Expand Up @@ -18794,7 +18797,10 @@
"gto_spherical"
],
"auxiliaries": {
"optri": "cc-pvqz-f12-optri+"
"optri": [
"cc-pvqz-f12-optri",
"cc-pvqz-f12-optri+"
]
},
"versions": {
"0": {
Expand Down Expand Up @@ -19845,7 +19851,10 @@
"gto_spherical"
],
"auxiliaries": {
"optri": "cc-pvtz-f12-optri+"
"optri": [
"cc-pvtz-f12-optri",
"cc-pvtz-f12-optri+"
]
},
"versions": {
"0": {
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38 changes: 19 additions & 19 deletions basis_set_exchange/data/cc-pVDZ-F12-OPTRI+.1.table.json
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Expand Up @@ -6,23 +6,23 @@
"revision_description": "Data from Grant Hill's ccRepo",
"revision_date": "2021-02-25",
"elements": {
"1": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
"2": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
"3": "dunning_fit/cc-pVDZ-F12-OPTRI+.1.element.json",
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"18": "dunning_f12_fit/cc-pVDZ-F12-OPTRI+.1.element.json"
}
}
}
3 changes: 1 addition & 2 deletions basis_set_exchange/data/cc-pVDZ-F12.metadata.json
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Expand Up @@ -11,7 +11,6 @@
"description": "VDZ for explicitly correlated F12 variants of wavefunction methods",
"role": "orbital",
"auxiliaries": {
"optri": "cc-pvdz-f12-optri",
"optri": "cc-pvdz-f12-optri+"
"optri": ["cc-pvdz-f12-optri", "cc-pvdz-f12-optri+"]
}
}
38 changes: 19 additions & 19 deletions basis_set_exchange/data/cc-pVQZ-F12-OPTRI+.1.table.json
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Expand Up @@ -6,23 +6,23 @@
"revision_description": "Data from Grant Hill's ccRepo",
"revision_date": "2021-02-25",
"elements": {
"1": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
"2": "dunning_fit/cc-pVQZ-F12-OPTRI+.1.element.json",
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"18": "dunning_f12_fit/cc-pVQZ-F12-OPTRI+.1.element.json"
}
}
}
2 changes: 1 addition & 1 deletion basis_set_exchange/data/cc-pVQZ-F12-OPTRI+.metadata.json
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Expand Up @@ -11,4 +11,4 @@
"description": "cc-pVQZ-F12-OPTRI+",
"role": "optri",
"auxiliaries": {}
}
}
3 changes: 1 addition & 2 deletions basis_set_exchange/data/cc-pVQZ-F12.metadata.json
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Expand Up @@ -11,7 +11,6 @@
"description": "VQZ for explicitly correlated F12 variants of wavefunction methods",
"role": "orbital",
"auxiliaries": {
"optri": "cc-pvqz-f12-optri",
"optri": "cc-pvqz-f12-optri+"
"optri": ["cc-pvqz-f12-optri", "cc-pvqz-f12-optri+"]
}
}
38 changes: 19 additions & 19 deletions basis_set_exchange/data/cc-pVTZ-F12-OPTRI+.1.table.json
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Expand Up @@ -6,23 +6,23 @@
"revision_description": "Data from Grant Hill's ccRepo",
"revision_date": "2021-02-25",
"elements": {
"1": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
"2": "dunning_fit/cc-pVTZ-F12-OPTRI+.1.element.json",
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"18": "dunning_f12_fit/cc-pVTZ-F12-OPTRI+.1.element.json"
}
}
}
3 changes: 1 addition & 2 deletions basis_set_exchange/data/cc-pVTZ-F12.metadata.json
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Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,6 @@
"description": "VTZ for explicitly correlated F12 variants of wavefunction methods",
"role": "orbital",
"auxiliaries": {
"optri": "cc-pvtz-f12-optri",
"optri": "cc-pvtz-f12-optri+"
"optri": ["cc-pvtz-f12-optri", "cc-pvtz-f12-optri+"]
}
}
38 changes: 19 additions & 19 deletions ...ing_fit/cc-pVDZ-F12-OPTRI+.1.element.json → ...f12_fit/cc-pVDZ-F12-OPTRI+.1.element.json
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Expand Up @@ -8,93 +8,93 @@
"elements": {
"1": {
"components": [
"dunning_fit/cc-pVDZ-F12-OPTRI+.1.json"
"dunning_f12_fit/cc-pVDZ-F12-OPTRI+.1.json"
]
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]
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}
0 ...ata/dunning_fit/cc-pVDZ-F12-OPTRI+.1.json → ...dunning_f12_fit/cc-pVDZ-F12-OPTRI+.1.json
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