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1. Introduction Click to copy section linkSection link copied! Symmetry breaking is ubiquitous in electronic self-consistent field (SCF) approximations. (1−5) The true wave function of an isolated molecule conserves all physical symmetries of the Hamiltonian, including particle number, complex conjugation, the Ŝ2 and Ŝz spin quantum numbers S and MS, and the spatial point group symmetry.
(12/12)CASSCF and CASPT2 calculations have been performed on the triplet and two lowest-lying singlet states of the 2,7-naphthoquinodimethane (NQDM) and 2,7-naphthoquinone (NQ) diradicals. Both diradicals are predicted to have triplet ground states but to differ in the ordering of the two lowest singlet states, with E(1A ) E(1B ) in NQ. The reason for the difference in ordering of the singlet states in these two diradicals is discussed.
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