Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 12, Issue 2, Pages 595-604Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00875
Keywords
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Funding
- National Science Foundation [CHE-1300497, ACI-1147843]
- National Science Foundation CRIF Award [CHE-0946869]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1300497] Funding Source: National Science Foundation
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [1147843] Funding Source: National Science Foundation
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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.
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