Self-consistent field molecular orbital wavefunctions for the ground and excited states of the PMDA molecule

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We report the results of ab initio molecular orbital self-consistent field calculations on the ground state and low lying excited states of the PMDA molecule. Emphasis is placed on the consequences of localization of the molecular orbitals and on the relative positions of the n→π* and π→π* excited states. It is shown that reduction of the symmetry constraint from D2h to C2v or Cs has a large effect on the n→π* excitation but only a small one on π→π*. A study of the effect of using basis sets of different size is also presented.