geometries and output files for CMS-PDFT gradient paper

  • Jie Bao (Creator)
  • Matthew R. Hermes (Creator)
  • Thais R. Scott (Creator)
  • Andrew M. Sand (Creator)
  • Roland Lindh (Creator)
  • Laura Gagliardi (Creator)
  • Donald G Truhlar (Creator)



This deposit 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.
Date made available2022

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