A Unique QP Partitioning and Siegert Width Using Real-Valued Continuum-Remover Potential.
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DOI: 10.1021/acs.jctc.1c01096
Abstract: A simple, practical quantum chemical procedure is presented for computing the energy position and the decay width of autoionization resonances. It combines the L2-stabilized resonance wave function obtained using the real-valued continuum-remover (CR) potential [Y.… read more here.
Keywords: real valued; valued continuum; resonance; space ... See more keywords