May 30, 2022 Dataset Open Access

Bao, Jie; Hermes, Matthew R.; Scott, Thais R.; Sand, Andrew M.; Lindh, Roland; Gagliardi, Laura; Truhlar, Donald G.

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{
  "description": "<p>This deposist contains xyz files and input and output files as supporting data for &ldquo;Analytic Gradients for Compressed Multistate Pair-Density Functional Theory,&rdquo; by J. J. Bao, M. R. Hermes, T. R. Scott, A. M. Sand, R. Lindh, L. Gagliardi, and D. G. Truhlar, to be published in a special Issue of Molecular Physics dedicated to the memory of Lutos\u0142aw Wolniewicz.</p>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States", 
      "@id": "https://orcid.org/0000-0003-0197-3405", 
      "@type": "Person", 
      "name": "Bao, Jie"
    }, 
    {
      "affiliation": "Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States; Argonne National Laboratory, Lemont, Illinois 60439, United States", 
      "@id": "https://orcid.org/0000-0001-7807-2950", 
      "@type": "Person", 
      "name": "Hermes, Matthew R."
    }, 
    {
      "affiliation": "Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States; Argonne National Laboratory, Lemont, Illinois 60439, United States", 
      "@id": "https://orcid.org/0000-0002-5746-5517", 
      "@type": "Person", 
      "name": "Scott, Thais R."
    }, 
    {
      "affiliation": "Department of Chemistry and Biochemistry, Butler University, Indianapolis, Indiana 46208, United States", 
      "@id": "https://orcid.org/0000-0002-7166-2066", 
      "@type": "Person", 
      "name": "Sand, Andrew M."
    }, 
    {
      "affiliation": "Department of Chemistry\u2013BMC, Uppsala University, 751 23 Uppsala, Sweden", 
      "@id": "https://orcid.org/0000-0001-7567-8295", 
      "@type": "Person", 
      "name": "Lindh, Roland"
    }, 
    {
      "affiliation": "Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States; Argonne National Laboratory, Lemont, Illinois 60439, United States", 
      "@id": "https://orcid.org/0000-0001-5227-1396", 
      "@type": "Person", 
      "name": "Gagliardi, Laura"
    }, 
    {
      "affiliation": "Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States", 
      "@id": "https://orcid.org/0000-0002-7742-7294", 
      "@type": "Person", 
      "name": "Truhlar, Donald G."
    }
  ], 
  "url": "https://zenodo.org/record/6596227", 
  "datePublished": "2022-05-30", 
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  "distribution": [
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  "identifier": "https://doi.org/10.5281/zenodo.6596227", 
  "@id": "https://doi.org/10.5281/zenodo.6596227", 
  "@type": "Dataset", 
  "name": "geometries and output files for CMS-PDFT gradient paper"
}