Natural transition orbitals for the calculation of correlation and excitation energies
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DOI: 10.1016/j.cplett.2017.04.083
Abstract: Abstract We propose a scheme to reduce the virtual space in the second-order approximate coupled-cluster singles-and-doubles (CC2) method, allowing for an accurate description of both ground-state correlation and excitation energies. A set of natural virtual… read more here.
Keywords: natural transition; correlation excitation; excitation; excitation energies ... See more keywords