What is the Key for Accurate Absorption and Emission Calculations, Energy or Geometry?
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DOI: 10.1021/acs.jctc.7b01224
Abstract: Using a hierarchy of wave function methods, namely ADC(2), CC2, CCSD, CCSDR(3), and CC3, we investigate the absorption and emission energies in a set of 24 organic compounds. For all molecules, reference values are determined… read more here.
Keywords: absorption; ccsdr; energy; absorption emission ... See more keywords