Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules |
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| Institution: | 1. Department of Chemistry, Virginia Tech, Blacksburg, VA 24061, USA;2. Department of Chemistry, Bethel College, St. Paul, MN 55112, USA;1. Department of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, PR China;2. School of Pharmacy, Liaocheng University, Liaocheng 252059, PR China;1. Department of Chemistry, Dibrugarh University, Dibrugarh, Assam, 786004, India;2. Department of Chemistry, University of Calcutta, Kolkata, West Bengal, 700009, India;1. Laboratory of Predictive Analytics and Complex Systems, Department of Economics, School of Management and Economics, University of Peloponnese, Tripolis Campus 22100, Greece;2. E2S UPPA, CNRS, IPREM, Université de Pau et des Pays de l Adour, 64053 Pau, France |
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| Abstract: | We report an extension of the local correlation concept to electronically excited states via the equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method. We apply the same orbital domain structure used successfully for ground-state CCSD by Werner and co-workers and find that the resulting localized excitation energies are in error generally by less than 0.2 eV relative to their canonical EOM-CCSD counterparts, provided the basis set is flexible and includes Rydberg-like functions. In addition, we account for weak-pair contributions efficiently using a correction to local-EOM-CCSD transition energies based on the perturbative (D) correction used with configuration interaction singles (CIS). |
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