A variant of configuration interaction singles (CIS) which uses absolutely localized molecularorbitals (ALMOs) has been developed. This fragment based method excludes chargetransfer between well defined fragments, thus limiting the available number of excitations and allowing for much larger clusters. The theory, implementation and applications will be discussed.

Electronic excitations of large atomic and molecular clusters using configuration interaction singles and absolutely localized molecular orbitals

248th National Meeting (2014)

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