Effects of perturbation order and basis set on alchemical predictions within 14 electron diatomic molecules series, detailed analysis of the various sources of errors


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    "publication_date": "Nov 16, 2021, 13:06:12", 
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    "mcid": "2021.191", 
    "keywords": [
      "quantum alchemy", 
      "error estimation", 
      "APDFT", 
      "ERC", 
      "SNSF", 
      "MARVEL"
    ], 
    "contributors": [
      {
        "givennames": "Giorgio", 
        "email": "giorgio.domenichini@unibas.ch", 
        "familyname": "Domenichini", 
        "affiliations": [
          "Department of Chemistry, University of Basel, 4056 Basel, Switzerland"
        ]
      }, 
      {
        "givennames": "Guido Falk", 
        "email": "guidofalk.vonrudorff@unibas.ch", 
        "familyname": "von Rudorff", 
        "affiliations": [
          "Department of Chemistry, University of Basel, 4056 Basel, Switzerland"
        ]
      }, 
      {
        "givennames": "Otto Anatole", 
        "email": "anatole.vonlilienfeld@unibas.ch", 
        "familyname": "von Lilienfeld", 
        "affiliations": [
          "Department of Chemistry, University of Basel, 4056 Basel, Switzerland", 
          "Institute of Physical Chemistry and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), University of Basel, 4056 Basel, Switzerland"
        ]
      }
    ], 
    "status": "published", 
    "doi": "10.24435/materialscloud:yg-r0", 
    "title": "Effects of perturbation order and basis set on alchemical predictions within 14 electron diatomic molecules series, detailed analysis of the various sources of errors", 
    "id": "525", 
    "description": "This Dataset contains Supplementary information to the article \"Effects of perturbation order and basis set on alchemical predictions\" by Giorgio Domenichini, Guido Falk von Rudorff and O. Anatole von Lilienfeld.\nOur numerical analysis of potential energy estimates, and resulting binding curves, is based on CCSD reference results, and is limited to all neutral diatomics with 14 electrons (AlH ...  N2).  \nFrom those data can be predicted binding energy, equilibrium distance, and vibrational frequencies of neighboring out-of-sample diatomics with near CCSD quality using perturbations up to 5th order.\n\nThe data stored as Comma Separated Value files (.csv) contain all the predictions within the 14 electron diatomics series, those are referred to the sections IIIA-IIIE of the article.\nTo every file corresponds one of the eight basis sets used.\nThe data are stored using consistently atomic units: Bohrs for length, electrons for charge and Hartrees for energy.\nFor a better visualization using Jupyter notebooks and Pandas library the notebook \"Display_data.ipynb\" already contains the code to open the data as pandas' data frames.", 
    "owner": 202, 
    "_oai": {
      "id": "oai:materialscloud.org:525"
    }, 
    "conceptrecid": "524", 
    "references": [
      {
        "doi": "", 
        "url": "https://arxiv.org/abs/2007.15511", 
        "citation": "G.Domenichini, G. F. von Rudorff,  O. A. von Lilienfeld, arXiv preprint, arXiv:2007.15511 (2020)", 
        "type": "Preprint"
      }
    ]
  }, 
  "updated": "2021-11-16T12:06:12.882836+00:00", 
  "revision": 12, 
  "id": "525", 
  "created": "2020-09-13T16:29:14.916072+00:00"
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