Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Update sigmaNZ with new elements and slight modifications #332

Open
wants to merge 2 commits into
base: master
Choose a base branch
from
Open

Update sigmaNZ with new elements and slight modifications #332

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
19d53a9
Add reference for lopez2025
bennybp Feb 19, 2025
f1be807
Add updated sigmaNZ basis sets
bennybp Feb 24, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
162 changes: 156 additions & 6 deletions basis_set_exchange/data/METADATA.json
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -7575,7 +7575,7 @@
"display_name": "asigmaDZ",
"other_names": [],
"description": "asigmaDZ basis",
"latest_version": "1",
"latest_version": "2",
"tags": [],
"basename": "asigmaDZ",
"relpath": "",
Expand Down Expand Up @@ -7603,14 +7603,39 @@
"9",
"10"
]
},
"2": {
"file_relpath": "asigmaDZ.2.table.json",
"revdesc": "Data from supporting information",
"revdate": "2025-02-24",
"elements": [
"1",
"2",
"3",
"4",
"5",
"6",
"7",
"8",
"9",
"10",
"11",
"12",
"13",
"14",
"15",
"16",
"17",
"18"
]
}
}
},
"asigmaqz": {
"display_name": "asigmaQZ",
"other_names": [],
"description": "asigmaQZ basis",
"latest_version": "1",
"latest_version": "2",
"tags": [],
"basename": "asigmaQZ",
"relpath": "",
Expand Down Expand Up @@ -7638,14 +7663,39 @@
"9",
"10"
]
},
"2": {
"file_relpath": "asigmaQZ.2.table.json",
"revdesc": "Data from supporting information",
"revdate": "2025-02-24",
"elements": [
"1",
"2",
"3",
"4",
"5",
"6",
"7",
"8",
"9",
"10",
"11",
"12",
"13",
"14",
"15",
"16",
"17",
"18"
]
}
}
},
"asigmatz": {
"display_name": "asigmaTZ",
"other_names": [],
"description": "asigmaTZ basis",
"latest_version": "1",
"latest_version": "2",
"tags": [],
"basename": "asigmaTZ",
"relpath": "",
Expand Down Expand Up @@ -7673,6 +7723,31 @@
"9",
"10"
]
},
"2": {
"file_relpath": "asigmaTZ.2.table.json",
"revdesc": "Data from supporting information",
"revdate": "2025-02-24",
"elements": [
"1",
"2",
"3",
"4",
"5",
"6",
"7",
"8",
"9",
"10",
"11",
"12",
"13",
"14",
"15",
"16",
"17",
"18"
]
}
}
},
Expand Down Expand Up @@ -44939,7 +45014,7 @@
"display_name": "sigmaDZ",
"other_names": [],
"description": "sigmaDZ basis",
"latest_version": "1",
"latest_version": "2",
"tags": [],
"basename": "sigmaDZ",
"relpath": "",
Expand Down Expand Up @@ -44967,6 +45042,31 @@
"9",
"10"
]
},
"2": {
"file_relpath": "sigmaDZ.2.table.json",
"revdesc": "Data from supporting information",
"revdate": "2025-02-24",
"elements": [
"1",
"2",
"3",
"4",
"5",
"6",
"7",
"8",
"9",
"10",
"11",
"12",
"13",
"14",
"15",
"16",
"17",
"18"
]
}
}
},
Expand Down Expand Up @@ -45007,7 +45107,7 @@
"display_name": "sigmaQZ",
"other_names": [],
"description": "sigmaQZ basis",
"latest_version": "1",
"latest_version": "2",
"tags": [],
"basename": "sigmaQZ",
"relpath": "",
Expand Down Expand Up @@ -45035,6 +45135,31 @@
"9",
"10"
]
},
"2": {
"file_relpath": "sigmaQZ.2.table.json",
"revdesc": "Data from supporting information",
"revdate": "2025-02-24",
"elements": [
"1",
"2",
"3",
"4",
"5",
"6",
"7",
"8",
"9",
"10",
"11",
"12",
"13",
"14",
"15",
"16",
"17",
"18"
]
}
}
},
Expand Down Expand Up @@ -45075,7 +45200,7 @@
"display_name": "sigmaTZ",
"other_names": [],
"description": "sigmaTZ basis",
"latest_version": "1",
"latest_version": "2",
"tags": [],
"basename": "sigmaTZ",
"relpath": "",
Expand Down Expand Up @@ -45103,6 +45228,31 @@
"9",
"10"
]
},
"2": {
"file_relpath": "sigmaTZ.2.table.json",
"revdesc": "Data from supporting information",
"revdate": "2025-02-24",
"elements": [
"1",
"2",
"3",
"4",
"5",
"6",
"7",
"8",
"9",
"10",
"11",
"12",
"13",
"14",
"15",
"16",
"17",
"18"
]
}
}
},
Expand Down
15 changes: 15 additions & 0 deletions basis_set_exchange/data/REFERENCES.json
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3313,6 +3313,21 @@
"year": "2023",
"doi": "10.1063/5.0150615"
},
"lopez2025a": {
"_entry_type": "article",
"authors": [
"López, Ignacio Ema",
"Moreno, Guillermo Ramírez",
"Fernández, Rafael López",
"de la Vega, José Manuel García"
],
"title": "Serially improved Gaussian-type orbitals for molecular calculations containing third-row atoms",
"journal": "Phys. Rev. A",
"volume": "111",
"pages": "022801",
"year": "2025",
"doi": "10.1103/PhysRevA.111.022801"
},
"lu2016a": {
"_entry_type": "article",
"authors": [
Expand Down
28 changes: 28 additions & 0 deletions basis_set_exchange/data/asigmaDZ.2.table.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,28 @@
{
"molssi_bse_schema": {
"schema_type": "table",
"schema_version": "0.1"
},
"revision_description": "Data from supporting information",
"revision_date": "2025-02-24",
"elements": {
"1": "sigmaNZ/asigmaDZ.2.element.json",
"2": "sigmaNZ/asigmaDZ.2.element.json",
"3": "sigmaNZ/asigmaDZ.2.element.json",
"4": "sigmaNZ/asigmaDZ.2.element.json",
"5": "sigmaNZ/asigmaDZ.2.element.json",
"6": "sigmaNZ/asigmaDZ.2.element.json",
"7": "sigmaNZ/asigmaDZ.2.element.json",
"8": "sigmaNZ/asigmaDZ.2.element.json",
"9": "sigmaNZ/asigmaDZ.2.element.json",
"10": "sigmaNZ/asigmaDZ.2.element.json",
"11": "sigmaNZ/asigmaDZ.2.element.json",
"12": "sigmaNZ/asigmaDZ.2.element.json",
"13": "sigmaNZ/asigmaDZ.2.element.json",
"14": "sigmaNZ/asigmaDZ.2.element.json",
"15": "sigmaNZ/asigmaDZ.2.element.json",
"16": "sigmaNZ/asigmaDZ.2.element.json",
"17": "sigmaNZ/asigmaDZ.2.element.json",
"18": "sigmaNZ/asigmaDZ.2.element.json"
}
}
28 changes: 28 additions & 0 deletions basis_set_exchange/data/asigmaQZ.2.table.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,28 @@
{
"molssi_bse_schema": {
"schema_type": "table",
"schema_version": "0.1"
},
"revision_description": "Data from supporting information",
"revision_date": "2025-02-24",
"elements": {
"1": "sigmaNZ/asigmaQZ.2.element.json",
"2": "sigmaNZ/asigmaQZ.2.element.json",
"3": "sigmaNZ/asigmaQZ.2.element.json",
"4": "sigmaNZ/asigmaQZ.2.element.json",
"5": "sigmaNZ/asigmaQZ.2.element.json",
"6": "sigmaNZ/asigmaQZ.2.element.json",
"7": "sigmaNZ/asigmaQZ.2.element.json",
"8": "sigmaNZ/asigmaQZ.2.element.json",
"9": "sigmaNZ/asigmaQZ.2.element.json",
"10": "sigmaNZ/asigmaQZ.2.element.json",
"11": "sigmaNZ/asigmaQZ.2.element.json",
"12": "sigmaNZ/asigmaQZ.2.element.json",
"13": "sigmaNZ/asigmaQZ.2.element.json",
"14": "sigmaNZ/asigmaQZ.2.element.json",
"15": "sigmaNZ/asigmaQZ.2.element.json",
"16": "sigmaNZ/asigmaQZ.2.element.json",
"17": "sigmaNZ/asigmaQZ.2.element.json",
"18": "sigmaNZ/asigmaQZ.2.element.json"
}
}
28 changes: 28 additions & 0 deletions basis_set_exchange/data/asigmaTZ.2.table.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,28 @@
{
"molssi_bse_schema": {
"schema_type": "table",
"schema_version": "0.1"
},
"revision_description": "Data from supporting information",
"revision_date": "2025-02-24",
"elements": {
"1": "sigmaNZ/asigmaTZ.2.element.json",
"2": "sigmaNZ/asigmaTZ.2.element.json",
"3": "sigmaNZ/asigmaTZ.2.element.json",
"4": "sigmaNZ/asigmaTZ.2.element.json",
"5": "sigmaNZ/asigmaTZ.2.element.json",
"6": "sigmaNZ/asigmaTZ.2.element.json",
"7": "sigmaNZ/asigmaTZ.2.element.json",
"8": "sigmaNZ/asigmaTZ.2.element.json",
"9": "sigmaNZ/asigmaTZ.2.element.json",
"10": "sigmaNZ/asigmaTZ.2.element.json",
"11": "sigmaNZ/asigmaTZ.2.element.json",
"12": "sigmaNZ/asigmaTZ.2.element.json",
"13": "sigmaNZ/asigmaTZ.2.element.json",
"14": "sigmaNZ/asigmaTZ.2.element.json",
"15": "sigmaNZ/asigmaTZ.2.element.json",
"16": "sigmaNZ/asigmaTZ.2.element.json",
"17": "sigmaNZ/asigmaTZ.2.element.json",
"18": "sigmaNZ/asigmaTZ.2.element.json"
}
}
28 changes: 28 additions & 0 deletions basis_set_exchange/data/sigmaDZ.2.table.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,28 @@
{
"molssi_bse_schema": {
"schema_type": "table",
"schema_version": "0.1"
},
"revision_description": "Data from supporting information",
"revision_date": "2025-02-24",
"elements": {
"1": "sigmaNZ/sigmaDZ.2.element.json",
"2": "sigmaNZ/sigmaDZ.2.element.json",
"3": "sigmaNZ/sigmaDZ.2.element.json",
"4": "sigmaNZ/sigmaDZ.2.element.json",
"5": "sigmaNZ/sigmaDZ.2.element.json",
"6": "sigmaNZ/sigmaDZ.2.element.json",
"7": "sigmaNZ/sigmaDZ.2.element.json",
"8": "sigmaNZ/sigmaDZ.2.element.json",
"9": "sigmaNZ/sigmaDZ.2.element.json",
"10": "sigmaNZ/sigmaDZ.2.element.json",
"11": "sigmaNZ/sigmaDZ.2.element.json",
"12": "sigmaNZ/sigmaDZ.2.element.json",
"13": "sigmaNZ/sigmaDZ.2.element.json",
"14": "sigmaNZ/sigmaDZ.2.element.json",
"15": "sigmaNZ/sigmaDZ.2.element.json",
"16": "sigmaNZ/sigmaDZ.2.element.json",
"17": "sigmaNZ/sigmaDZ.2.element.json",
"18": "sigmaNZ/sigmaDZ.2.element.json"
}
}
Loading
Loading