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Include PAW basis sets by Huang et al. #305

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Jul 29, 2024
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Include PAW basis sets by Huang et al. #305

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313b92f
Include PAW basis sets by Huang et al.
susilehtola Feb 20, 2024
a9a4354
Fix references
susilehtola Jul 15, 2024
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200 changes: 200 additions & 0 deletions basis_set_exchange/data/METADATA.json
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Original file line number Diff line number Diff line change
Expand Up @@ -34308,6 +34308,206 @@
}
}
},
"paw-l05": {
"display_name": "PAW-L05",
"other_names": [],
"description": "PAW-L05 basis set for use with PAW method",
"latest_version": "1",
"tags": [],
"basename": "paw-l05",
"relpath": "",
"family": "paw",
"role": "orbital",
"function_types": [
"gto",
"gto_spherical"
],
"auxiliaries": {},
"versions": {
"1": {
"file_relpath": "paw-l05.1.table.json",
"revdesc": "Data from supporting information",
"revdate": "2024-02-20",
"elements": [
"1",
"3",
"4",
"5",
"6",
"7",
"8",
"9",
"11",
"12",
"13",
"14",
"15",
"16",
"17"
]
}
}
},
"paw-l1": {
"display_name": "PAW-L1",
"other_names": [],
"description": "PAW-L1 basis set for use with PAW method",
"latest_version": "1",
"tags": [],
"basename": "paw-l1",
"relpath": "",
"family": "paw",
"role": "orbital",
"function_types": [
"gto",
"gto_spherical"
],
"auxiliaries": {},
"versions": {
"1": {
"file_relpath": "paw-l1.1.table.json",
"revdesc": "Data from supporting information",
"revdate": "2024-02-20",
"elements": [
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"12",
"13",
"14",
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"16",
"17"
]
}
}
},
"paw-l1-contracted": {
"display_name": "PAW-L1-contracted",
"other_names": [],
"description": "PAW-L1-contracted basis set for use with PAW method",
"latest_version": "1",
"tags": [],
"basename": "paw-l1-contracted",
"relpath": "",
"family": "paw",
"role": "orbital",
"function_types": [
"gto",
"gto_spherical"
],
"auxiliaries": {},
"versions": {
"1": {
"file_relpath": "paw-l1-contracted.1.table.json",
"revdesc": "Data from supporting information",
"revdate": "2024-02-20",
"elements": [
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]
}
}
},
"paw-l2": {
"display_name": "PAW-L2",
"other_names": [],
"description": "PAW-L2 basis set for use with PAW method",
"latest_version": "1",
"tags": [],
"basename": "paw-l2",
"relpath": "",
"family": "paw",
"role": "orbital",
"function_types": [
"gto",
"gto_spherical"
],
"auxiliaries": {},
"versions": {
"1": {
"file_relpath": "paw-l2.1.table.json",
"revdesc": "Data from supporting information",
"revdate": "2024-02-20",
"elements": [
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"4",
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"13",
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"16",
"17"
]
}
}
},
"paw-l2-contracted": {
"display_name": "PAW-L2-contracted",
"other_names": [],
"description": "PAW-L2-contracted basis set for use with PAW method",
"latest_version": "1",
"tags": [],
"basename": "paw-l2-contracted",
"relpath": "",
"family": "paw",
"role": "orbital",
"function_types": [
"gto",
"gto_spherical"
],
"auxiliaries": {},
"versions": {
"1": {
"file_relpath": "paw-l2-contracted.1.table.json",
"revdesc": "Data from supporting information",
"revdate": "2024-02-20",
"elements": [
"1",
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"4",
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"6",
"7",
"8",
"9",
"11",
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"13",
"14",
"15",
"16",
"17"
]
}
}
},
"pb4-d": {
"display_name": "PB4-D",
"other_names": [],
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15 changes: 15 additions & 0 deletions basis_set_exchange/data/REFERENCES.json
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Expand Up @@ -4094,6 +4094,21 @@
"title": "unpublished",
"note": "As referenced in the original Basis Set Exchange"
},
"phung2020a": {
"_entry_type": "article",
"authors": [
"Phung, Quan Manh",
"Hagai, Masaya",
"Xiong, Xiao-Gen",
"Yanai, Takeshi"
],
"title": "Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets",
"journal": "Phys. Chem. Chem. Phys.",
"volume": "22",
"pages": "27037-27052",
"year": "2020",
"doi": "10.1039/D0CP05229A"
},
"pietro1980a": {
"_entry_type": "article",
"authors": [
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25 changes: 25 additions & 0 deletions basis_set_exchange/data/paw-l05.1.table.json
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@@ -0,0 +1,25 @@
{
"molssi_bse_schema": {
"schema_type": "table",
"schema_version": "0.1"
},
"revision_description": "Data from supporting information",
"revision_date": "2024-02-20",
"elements": {
"1": "paw/paw-l05.1.element.json",
"3": "paw/paw-l05.1.element.json",
"4": "paw/paw-l05.1.element.json",
"5": "paw/paw-l05.1.element.json",
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"7": "paw/paw-l05.1.element.json",
"8": "paw/paw-l05.1.element.json",
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"11": "paw/paw-l05.1.element.json",
"12": "paw/paw-l05.1.element.json",
"13": "paw/paw-l05.1.element.json",
"14": "paw/paw-l05.1.element.json",
"15": "paw/paw-l05.1.element.json",
"16": "paw/paw-l05.1.element.json",
"17": "paw/paw-l05.1.element.json"
}
}
14 changes: 14 additions & 0 deletions basis_set_exchange/data/paw-l05.metadata.json
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@@ -0,0 +1,14 @@
{
"molssi_bse_schema": {
"schema_type": "metadata",
"schema_version": "0.1"
},
"names": [
"PAW-L05"
],
"tags": [],
"family": "paw",
"description": "PAW-L05 basis set for use with PAW method",
"role": "orbital",
"auxiliaries": {}
}
25 changes: 25 additions & 0 deletions basis_set_exchange/data/paw-l1-contracted.1.table.json
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@@ -0,0 +1,25 @@
{
"molssi_bse_schema": {
"schema_type": "table",
"schema_version": "0.1"
},
"revision_description": "Data from supporting information",
"revision_date": "2024-02-20",
"elements": {
"1": "paw/paw-l1-contracted.1.element.json",
"3": "paw/paw-l1-contracted.1.element.json",
"4": "paw/paw-l1-contracted.1.element.json",
"5": "paw/paw-l1-contracted.1.element.json",
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"7": "paw/paw-l1-contracted.1.element.json",
"8": "paw/paw-l1-contracted.1.element.json",
"9": "paw/paw-l1-contracted.1.element.json",
"11": "paw/paw-l1-contracted.1.element.json",
"12": "paw/paw-l1-contracted.1.element.json",
"13": "paw/paw-l1-contracted.1.element.json",
"14": "paw/paw-l1-contracted.1.element.json",
"15": "paw/paw-l1-contracted.1.element.json",
"16": "paw/paw-l1-contracted.1.element.json",
"17": "paw/paw-l1-contracted.1.element.json"
}
}
14 changes: 14 additions & 0 deletions basis_set_exchange/data/paw-l1-contracted.metadata.json
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@@ -0,0 +1,14 @@
{
"molssi_bse_schema": {
"schema_type": "metadata",
"schema_version": "0.1"
},
"names": [
"PAW-L1-contracted"
],
"tags": [],
"family": "paw",
"description": "PAW-L1-contracted basis set for use with PAW method",
"role": "orbital",
"auxiliaries": {}
}
25 changes: 25 additions & 0 deletions basis_set_exchange/data/paw-l1.1.table.json
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Original file line number Diff line number Diff line change
@@ -0,0 +1,25 @@
{
"molssi_bse_schema": {
"schema_type": "table",
"schema_version": "0.1"
},
"revision_description": "Data from supporting information",
"revision_date": "2024-02-20",
"elements": {
"1": "paw/paw-l1.1.element.json",
"3": "paw/paw-l1.1.element.json",
"4": "paw/paw-l1.1.element.json",
"5": "paw/paw-l1.1.element.json",
"6": "paw/paw-l1.1.element.json",
"7": "paw/paw-l1.1.element.json",
"8": "paw/paw-l1.1.element.json",
"9": "paw/paw-l1.1.element.json",
"11": "paw/paw-l1.1.element.json",
"12": "paw/paw-l1.1.element.json",
"13": "paw/paw-l1.1.element.json",
"14": "paw/paw-l1.1.element.json",
"15": "paw/paw-l1.1.element.json",
"16": "paw/paw-l1.1.element.json",
"17": "paw/paw-l1.1.element.json"
}
}
14 changes: 14 additions & 0 deletions basis_set_exchange/data/paw-l1.metadata.json
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@@ -0,0 +1,14 @@
{
"molssi_bse_schema": {
"schema_type": "metadata",
"schema_version": "0.1"
},
"names": [
"PAW-L1"
],
"tags": [],
"family": "paw",
"description": "PAW-L1 basis set for use with PAW method",
"role": "orbital",
"auxiliaries": {}
}
25 changes: 25 additions & 0 deletions basis_set_exchange/data/paw-l2-contracted.1.table.json
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@@ -0,0 +1,25 @@
{
"molssi_bse_schema": {
"schema_type": "table",
"schema_version": "0.1"
},
"revision_description": "Data from supporting information",
"revision_date": "2024-02-20",
"elements": {
"1": "paw/paw-l2-contracted.1.element.json",
"3": "paw/paw-l2-contracted.1.element.json",
"4": "paw/paw-l2-contracted.1.element.json",
"5": "paw/paw-l2-contracted.1.element.json",
"6": "paw/paw-l2-contracted.1.element.json",
"7": "paw/paw-l2-contracted.1.element.json",
"8": "paw/paw-l2-contracted.1.element.json",
"9": "paw/paw-l2-contracted.1.element.json",
"11": "paw/paw-l2-contracted.1.element.json",
"12": "paw/paw-l2-contracted.1.element.json",
"13": "paw/paw-l2-contracted.1.element.json",
"14": "paw/paw-l2-contracted.1.element.json",
"15": "paw/paw-l2-contracted.1.element.json",
"16": "paw/paw-l2-contracted.1.element.json",
"17": "paw/paw-l2-contracted.1.element.json"
}
}
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