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Include positronic basis sets of Moncada et al
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susilehtola committed Jul 30, 2024
1 parent e1a0316 commit 6cd5b97
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78 changes: 78 additions & 0 deletions basis_set_exchange/data/METADATA.json
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Expand Up @@ -37723,6 +37723,84 @@
}
}
},
"psx-dz": {
"display_name": "PsX-DZ",
"other_names": [],
"description": "Even-tempered PsX-DZ positronic basis",
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"psx-qz": {
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"description": "Even-tempered PsX-QZ positronic basis",
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},
"psx-tz": {
"display_name": "PsX-TZ",
"other_names": [],
"description": "Even-tempered PsX-TZ positronic basis",
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},
"pt - mdzp": {
"display_name": "Pt - mDZP",
"other_names": [],
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16 changes: 16 additions & 0 deletions basis_set_exchange/data/REFERENCES.json
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Expand Up @@ -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. Sci.",
"volume": "11",
"pages": "44-52",
"year": "2020",
"doi": "10.1039/C9SC04433G"
},
"moritz2007a": {
"_entry_type": "article",
"authors": [
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11 changes: 11 additions & 0 deletions basis_set_exchange/data/psx-dz.1.table.json
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@@ -0,0 +1,11 @@
{
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"revision_description": "Data from supporting information",
"revision_date": "2024-07-30",
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}
14 changes: 14 additions & 0 deletions basis_set_exchange/data/psx-dz.metadata.json
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@@ -0,0 +1,14 @@
{
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11 changes: 11 additions & 0 deletions basis_set_exchange/data/psx-qz.1.table.json
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@@ -0,0 +1,11 @@
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14 changes: 14 additions & 0 deletions basis_set_exchange/data/psx-qz.metadata.json
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11 changes: 11 additions & 0 deletions basis_set_exchange/data/psx-tz.1.table.json
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14 changes: 14 additions & 0 deletions basis_set_exchange/data/psx-tz.metadata.json
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15 changes: 15 additions & 0 deletions basis_set_exchange/data/psx/psx-dz.1.element.json
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167 changes: 167 additions & 0 deletions basis_set_exchange/data/psx/psx-dz.1.json
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15 changes: 15 additions & 0 deletions basis_set_exchange/data/psx/psx-qz.1.element.json
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{
"molssi_bse_schema": {
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"elements": {
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}
}
}
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