Created
August 22, 2017 14:07
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| { | |
| "units": "2010CODATA", | |
| "molecule": { | |
| "type": "Molecule", | |
| "file_name": "h2o.xyz", | |
| "sort_input": "true", | |
| "charge": "0", | |
| "n_cluster": "2" | |
| }, | |
| "obs": { | |
| "type": "Basis", | |
| "name": "6-31G", | |
| "molecule": "$:molecule" | |
| }, | |
| "wfn_world": { | |
| "type": "WfnWorld", | |
| "molecule": "$:molecule", | |
| "basis": "$:obs", | |
| "screen": "schwarz" | |
| }, | |
| "scf": { | |
| "type": "RHF", | |
| "wfn_world": "$:wfn_world" | |
| }, | |
| "wfn": { | |
| "type": "CCSD", | |
| "wfn_world": "$:wfn_world", | |
| "molecule": "$:molecule", | |
| "ref": "$:scf", | |
| "method": "direct", | |
| "occ_block_size": "4", | |
| "unocc_block_size": "4" | |
| }, | |
| "property": { | |
| "type": "Energy", | |
| "precision": "1e-11", | |
| "wfn": "$:wfn", | |
| "value": { | |
| "value": "-76.118426834971189" | |
| } | |
| } | |
| } |
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