Excited states of ortho‐nitrobenzaldehyde as a challenging case for single‐ and multi‐reference electronic structure theory
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DOI: 10.1002/jcc.27093
Abstract: We present a large set of vertical excitation calculations for the ortho‐nitrobenzaldehyde (oNBA) molecule, which exhibits a very challenging excited‐state electronic structure like other nitroaromatic compounds. The single‐reference methods produce mostly consistent results up to… read more here.
Keywords: state; ortho nitrobenzaldehyde; reference; excited states ... See more keywords