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dc.contributor.authorCaricato, Marco
dc.contributor.authorVreven, Thom
dc.contributor.authorTrucks, Gary W.
dc.contributor.authorFrisch, Michael J.
dc.contributor.authorWiberg, Kenneth B.
dc.date.accessioned2016-09-19T17:00:36Z
dc.date.available2016-09-19T17:00:36Z
dc.date.issued2009
dc.identifier.citationCaricato, M., Vreven, T., Trucks, G. W., Frisch, M. J., & Wiberg, K. B. (2009). Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree–Fock. The Journal of chemical physics, 131(13), 134105.en_US
dc.identifier.urihttp://hdl.handle.net/1808/21546
dc.description.abstractEquation of motion coupled-cluster singles and doubles (EOM-CCSD) is one of the most accurate computational methods for the description of one-electron vertical transitions. However, its O(N6) scaling, where N is the number of basis functions, often makes the study of molecules larger than 10–15 heavy atoms prohibitive. In this work we investigate how accurately less expensive methods can approximate the EOM-CCSD results. We focus on our own N-layer integrated molecular orbital molecular mechanics (ONIOM) hybrid scheme, where the system is partitioned into regions which are treated with different levels of theory. For our set of benchmark calculations, the comparison of conventional configuration interaction singles (CIS), time-dependent Hartree–Fock (TDHF), and time-dependent density functional theory (TDDFT) methods and ONIOM (with different low level methods) showed that the best accuracy-computational time combination is obtained with ONIOM(EOM:TDDFT), which has a rms of the error with respect to the conventional EOM-CCSD of 0.06 eV, compared with 0.47 eV of the conventional TDDFT.en_US
dc.publisherAIP Publishingen_US
dc.rightsThe following article appeared in Journal of Chemical Physics and may be found at http://scitation.aip.org/content/aip/journal/jcp/131/13/10.1063/1.3236938en_US
dc.titleUsing the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree–Focken_US
dc.typeArticleen_US
kusw.kuauthorCaricato, Marco
kusw.kudepartmentChemistryen_US
dc.identifier.doi10.1063/1.3236938en_US
kusw.oaversionScholarly/refereed, publisher versionen_US
kusw.oapolicyThis item meets KU Open Access policy criteria.en_US
dc.rights.accessrightsopenAccess


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