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Include Dyall's basis sets from Zenodo
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,98 @@ | ||
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| "molssi_bse_schema": { | ||
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| "schema_version": "0.1" | ||
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| "revision_description": "Data from https://zenodo.org/records/7574629", | ||
| "revision_date": "2024-11-16", | ||
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This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
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| { | ||
| "molssi_bse_schema": { | ||
| "schema_type": "metadata", | ||
| "schema_version": "0.1" | ||
| }, | ||
| "names": [ | ||
| "dyall-aae2z" | ||
| ], | ||
| "tags": [], | ||
| "family": "dyall", | ||
| "description": "Dyall's augmented all-electron 2-zeta primitive basis set", | ||
| "role": "orbital", | ||
| "auxiliaries": {} | ||
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This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
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|---|---|---|
| @@ -0,0 +1,98 @@ | ||
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| "schema_version": "0.1" | ||
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| "revision_date": "2024-11-16", | ||
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This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,14 @@ | ||
| { | ||
| "molssi_bse_schema": { | ||
| "schema_type": "metadata", | ||
| "schema_version": "0.1" | ||
| }, | ||
| "names": [ | ||
| "dyall-aae3z" | ||
| ], | ||
| "tags": [], | ||
| "family": "dyall", | ||
| "description": "Dyall's augmented all-electron 3-zeta primitive basis set", | ||
| "role": "orbital", | ||
| "auxiliaries": {} | ||
| } |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,98 @@ | ||
| { | ||
| "molssi_bse_schema": { | ||
| "schema_type": "table", | ||
| "schema_version": "0.1" | ||
| }, | ||
| "revision_description": "Data from https://zenodo.org/records/7574629", | ||
| "revision_date": "2024-11-16", | ||
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Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,14 @@ | ||
| { | ||
| "molssi_bse_schema": { | ||
| "schema_type": "metadata", | ||
| "schema_version": "0.1" | ||
| }, | ||
| "names": [ | ||
| "dyall-aae4z" | ||
| ], | ||
| "tags": [], | ||
| "family": "dyall", | ||
| "description": "Dyall's augmented all-electron 4-zeta primitive basis set", | ||
| "role": "orbital", | ||
| "auxiliaries": {} | ||
| } |
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