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Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions

Electronic Structure - Methods

Publication Details

  • Authors: C. E. Hoyer, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 221
  • Year: 2015
  • Journal: J. Phys. Chem. Lett.

Full Citation

C. E. Hoyer, L. Gagliardi, and D. G. Truhlar , Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions, J. Phys. Chem. Lett., 2015, 6, 4184–4188. DOI: 10.1021/acs.jpclett.5b01888