Domain-Based Charge-Transfer Decomposition and Its Application to Explore the Charge-Transfer Character in Prototypical Dyes
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DOI: 10.1021/acs.jctc.5c00186
Abstract: We introduce a new domain-based charge-transfer analysis tool exploiting the locality of pair Coupled Cluster Doubles orbitals. Unique features of the proposed model include the ability to monitor the direction of the charge flow between… read more here.
Keywords: transfer decomposition; charge transfer; based charge; charge ... See more keywords