Theoretical calculation about the valence and rydberg excited states of hydrogen cyanide

Abstract

The singlet and triplet excited states of hydrogen cyanide have been computed by using the complete active space self-consistent field and completed active space second order perturbation methods with the atomic natural orbital (ANO-L) basis set. Through calculations of vertical excitation energies, we have probed the transitions from ground state to… (More)
DOI: 10.1002/jcc.21991

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