ABSTRACTAb initio quantum mechanical electronic structure calculations have been carried out for the ground state and 12 low-lying (< 10 eV) excited states of HCN. A contract,ed gaussian basis set of essentially double zeta quality was employed. A new theoretical approach, which sho1.,1.ld be widely applicable, was applied to the excited electronic states. First one selects a physically meaningful set of orbitals, which, hopefully, will be about equally suitable for all the electronic states of interest. Afte…
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