Published July 23, 2021 | Version 0.0
Dataset Open

Dataset: Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations

Authors/Creators

  • 1. Amsterdam Center for Multiscale Modeling, Department of Theoretical Chemistry, Faculty of Sciences, VU University Amsterdam, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands
  • 2. Dirac Solutions, 10527 NW Lost Park Drive, Portland, OR 97229, U.S.A.
  • 3. Universite de Lille, CNRS, UMR 8523 -- PhLAM -- Physique des Lasers, Atomes et Molecules, F-59000 Lille, France

Description

This is the dataset for the manuscript entitled: "Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations" by J. V. Pototschnig, K. G. Dyall, L. Visscher and A. S. P. Gomes. It contains output files of various calculations and scripts to process them.

Files

data.zip

Files (385.0 MB)

Name Size
md5:7d3e18d098cfb1c686477f30cbd944dd
385.0 MB Preview Download
md5:dff00b22c6233f1faf134a6ed6e833f0
1.5 kB Preview Download

Additional details

Funding

FWF Austrian Science Fund
Relativistic coupled cluster for open-shell molecules J 4177
Agence Nationale de la Recherche
CompRIXS - Computation of Resonant Inelastic X-ray Scattering in the condensed phase across the whole periodic table ANR-19-CE29-0019