Abstract
A CASSCF study is presented for the 1,3(n→π *) transitions of the trans-glyoxal molecule, based on a localized excitation model suggested by Iwata. It is shown that with a proper choice of the active space and the correct balance between intra- and intermoiety excitations, simple wavefunctions can produce results comparable to the ones obtained by large CI calculations, and in good agreement with experiment.
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