Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 133, Issue 8, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-014-1514-5
Keywords
Singlet-triplet separations; Methylene; DIP; DEA; Benzyne; Multi-reference; Equation-of-motion coupled-cluster
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Funding
- United States Army Research Office [54344CH]
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The singlet-triplet splittings of the di-radicals methylene, trimethylene-methane, ortha-, meta- and para-benzynes, and cyclobutane-1,2,3,4-tetrone have become test systems for the applications of various multi-reference (MR) coupled-cluster methods. We report results close to the basis set limit computed with double ionization potential (DIP) and double electron attachment (DEA) equation-of-motion coupled-cluster methods. These di-radicals share the characteristics of a 2-hole 2-particle MR problem and are commonly used to assess the performance of MR methods, and yet require more careful study unto themselves as benchmarks. Here, using our CCSD(T)/6-311G(2d,2p) optimized geometries, we report DIP/DEA-CC results and single-reference (SR) CCSD, CCSD(T), I > CCSD(T) and CCSDT results for comparison.
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