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Published May 30, 2022 | Version v2
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geometries and output files for CMS-PDFT gradient paper

  • 1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States
  • 2. 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
  • 3. Department of Chemistry and Biochemistry, Butler University, Indianapolis, Indiana 46208, United States
  • 4. Department of Chemistry–BMC, Uppsala University, 751 23 Uppsala, Sweden

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.

Files

CMS-PDFT_Gradient.zip

Files (20.3 MB)

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md5:bca43db82b6f0b1495b04366d806759a
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