Article ID Journal Published Year Pages File Type
5414333 Journal of Molecular Spectroscopy 2015 10 Pages PDF
Abstract
RMS errors (in eV) in comparison to NIST of valence excited states for atoms Cr, Mn, Fe and Co of charge +1, +2 and neutral systems calculated with Multireference Equation of Motion Coupled Cluster methods T|SXD, T|SXD-nph and T|SXD|U-min.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co
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