Abstract
The ground state energies of linear isomers LiBO and LiOB have been computed using the SCF, CASSCF and CI approximations. The changes in relative energies of both isomers due to various approximations are attributed to a different description of partial occupancies of the virtual π-orbitals in the multiconfigurational approaches. The ordering scheme is developed for both virtual canonical SCF and secondary CASSCF orbitals for use in the restricted CI calculations. An extrapolation procedure is proposed for better estimates of the correlation energy. Under the proper treatment of correlation, the energy of LiBO is lower than the energy of LiOB.
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