Automatic purpose-driven basis set truncation for time-dependent hartree-fock and density-functional theory

HIGHLIGHTS

• who: Ruocheng Han from the Department of Chemistry, University of Zurich, Zurich, Switzerland have published the research: Automatic purpose-driven basis set truncation for time-dependent Hartree-Fock and density-functional theory, in the Journal: (JOURNAL) of 14/Dec/2022
• what: The authors propose a systematic and robust scheme to truncate the atomic orbital (AO) basis set employed in TDDFT and TD Hartree-Fock (TDHF) calculations. This work explores the contribution of a fundamental ingredient-basis functions-to the electronic spectra. It is worth noting that the truncation procedure by construction eliminates the transitions that . . .
  

   

  

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