Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit

Handle URI:
http://hdl.handle.net/10754/621604
Title:
Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit
Authors:
Richard, Ryan M.; Marshall, Michael S.; Dolgounitcheva, O.; Ortiz, J. V.; Bredas, Jean-Luc ( 0000-0001-7278-4471 ) ; Marom, Noa; Sherrill, C. David
Abstract:
© 2016 American Chemical Society. In designing organic materials for electronics applications, particularly for organic photovoltaics (OPV), the ionization potential (IP) of the donor and the electron affinity (EA) of the acceptor play key roles. This makes OPV design an appealing application for computational chemistry since IPs and EAs are readily calculable from most electronic structure methods. Unfortunately reliable, high-accuracy wave function methods, such as coupled cluster theory with single, double, and perturbative triples [CCSD(T)] in the complete basis set (CBS) limit are too expensive for routine applications to this problem for any but the smallest of systems. One solution is to calibrate approximate, less computationally expensive methods against a database of high-accuracy IP/EA values; however, to our knowledge, no such database exists for systems related to OPV design. The present work is the first of a multipart study whose overarching goal is to determine which computational methods can be used to reliably compute IPs and EAs of electron acceptors. This part introduces a database of 24 known organic electron acceptors and provides high-accuracy vertical IP and EA values expected to be within ±0.03 eV of the true non-relativistic, vertical CCSD(T)/CBS limit. Convergence of IP and EA values toward the CBS limit is studied systematically for the Hartree-Fock, MP2 correlation, and beyond-MP2 coupled cluster contributions to the focal point estimates.
KAUST Department:
KAUST Solar Center (KSC); Physical Sciences and Engineering (PSE) Division
Citation:
Richard RM, Marshall MS, Dolgounitcheva O, Ortiz JV, Brédas J-L, et al. (2016) Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit. Journal of Chemical Theory and Computation 12: 595–604. Available: http://dx.doi.org/10.1021/acs.jctc.5b00875.
Publisher:
American Chemical Society (ACS)
Journal:
Journal of Chemical Theory and Computation
Issue Date:
5-Jan-2016
DOI:
10.1021/acs.jctc.5b00875
Type:
Article
ISSN:
1549-9618; 1549-9626
Sponsors:
This material is based upon work supported by the National Science Foundation (Grants No. CHE-1300497 and ACI-1147843). The computer resources of the Center for Computational Molecular Science and Technology are funded through a National Science Foundation CRIF Award (CHE-0946869). Computer time was provided by the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy under contract DE-AC02-05CH11231.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Solar Center (KSC)

Full metadata record

DC FieldValue Language
dc.contributor.authorRichard, Ryan M.en
dc.contributor.authorMarshall, Michael S.en
dc.contributor.authorDolgounitcheva, O.en
dc.contributor.authorOrtiz, J. V.en
dc.contributor.authorBredas, Jean-Lucen
dc.contributor.authorMarom, Noaen
dc.contributor.authorSherrill, C. Daviden
dc.date.accessioned2016-11-03T08:33:08Z-
dc.date.available2016-11-03T08:33:08Z-
dc.date.issued2016-01-05en
dc.identifier.citationRichard RM, Marshall MS, Dolgounitcheva O, Ortiz JV, Brédas J-L, et al. (2016) Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit. Journal of Chemical Theory and Computation 12: 595–604. Available: http://dx.doi.org/10.1021/acs.jctc.5b00875.en
dc.identifier.issn1549-9618en
dc.identifier.issn1549-9626en
dc.identifier.doi10.1021/acs.jctc.5b00875en
dc.identifier.urihttp://hdl.handle.net/10754/621604-
dc.description.abstract© 2016 American Chemical Society. In designing organic materials for electronics applications, particularly for organic photovoltaics (OPV), the ionization potential (IP) of the donor and the electron affinity (EA) of the acceptor play key roles. This makes OPV design an appealing application for computational chemistry since IPs and EAs are readily calculable from most electronic structure methods. Unfortunately reliable, high-accuracy wave function methods, such as coupled cluster theory with single, double, and perturbative triples [CCSD(T)] in the complete basis set (CBS) limit are too expensive for routine applications to this problem for any but the smallest of systems. One solution is to calibrate approximate, less computationally expensive methods against a database of high-accuracy IP/EA values; however, to our knowledge, no such database exists for systems related to OPV design. The present work is the first of a multipart study whose overarching goal is to determine which computational methods can be used to reliably compute IPs and EAs of electron acceptors. This part introduces a database of 24 known organic electron acceptors and provides high-accuracy vertical IP and EA values expected to be within ±0.03 eV of the true non-relativistic, vertical CCSD(T)/CBS limit. Convergence of IP and EA values toward the CBS limit is studied systematically for the Hartree-Fock, MP2 correlation, and beyond-MP2 coupled cluster contributions to the focal point estimates.en
dc.description.sponsorshipThis material is based upon work supported by the National Science Foundation (Grants No. CHE-1300497 and ACI-1147843). The computer resources of the Center for Computational Molecular Science and Technology are funded through a National Science Foundation CRIF Award (CHE-0946869). Computer time was provided by the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy under contract DE-AC02-05CH11231.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleAccurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limiten
dc.typeArticleen
dc.contributor.departmentKAUST Solar Center (KSC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalJournal of Chemical Theory and Computationen
dc.contributor.institutionCenter for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, GA, United Statesen
dc.contributor.institutionDepartment of Chemistry and Biochemistry, Auburn University, Auburn, AL, United Statesen
dc.contributor.institutionDepartment of Physics, Tulane University, New Orleans, LA, United Statesen
kaust.authorBredas, Jean-Lucen
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