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geometries and output files for CMS-PDFT gradient paper

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


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  <dc:creator>Bao, Jie</dc:creator>
  <dc:creator>Hermes, Matthew R.</dc:creator>
  <dc:creator>Scott, Thais R.</dc:creator>
  <dc:creator>Sand, Andrew M.</dc:creator>
  <dc:creator>Lindh, Roland</dc:creator>
  <dc:creator>Gagliardi, Laura</dc:creator>
  <dc:creator>Truhlar, Donald G.</dc:creator>
  <dc:date>2022-05-30</dc:date>
  <dc:description>This deposist contains xyz files and input and output files as supporting data for “Analytic Gradients for Compressed Multistate Pair-Density Functional Theory,” 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 Lutosław Wolniewicz.</dc:description>
  <dc:identifier>https://zenodo.org/record/6596227</dc:identifier>
  <dc:identifier>10.5281/zenodo.6596227</dc:identifier>
  <dc:identifier>oai:zenodo.org:6596227</dc:identifier>
  <dc:relation>doi:10.5281/zenodo.6596226</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:title>geometries and output files for CMS-PDFT gradient paper</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
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